REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vkd_1_D DATA FIRST_RESID 2 DATA SEQUENCE KVFTEKIPNI PWEERPEGYT GPVWRYSKNP IIGRNPVPKG ARVFNSAVVP DATA SEQUENCE YNGEFVGVFR IDHKNTRPFL HFGRSKDGIN WEIEPEEIQW VDVNGEPFQP DATA SEQUENCE SYAYDPRVVK IEDTYYITFC TDDHGPTIGV GXTKDFKTFV RLPNAYVPFN DATA SEQUENCE RNGVLFPRKI NGKYVXLNRP SDNGHTPFGD IFLSESPDXI HWGNHRFVLG DATA SEQUENCE RSSYNWWENL KIGAGPYPIE TSEGWLLIYH GVTLTCNGYV YSFGAALLDL DATA SEQUENCE DDPSKVLYRS RYYLLTPEEE YETVGFVPNV VFPCAALCDA DTGRVAIYYG DATA SEQUENCE AADTHVALAF GYIDEIVDFV KRNS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.530 176.600 -0.117 0.000 0.988 2 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 2 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 3 V N 4.009 123.806 119.914 -0.195 0.000 2.487 3 V HA 0.506 4.626 4.120 -0.000 0.000 0.298 3 V C -0.881 175.116 176.094 -0.163 0.000 1.028 3 V CA -0.647 61.621 62.300 -0.053 0.000 0.860 3 V CB 1.320 33.164 31.823 0.034 0.000 0.991 3 V HN 0.619 nan 8.190 nan 0.000 0.427 4 F N 3.754 123.733 119.950 0.048 0.000 2.509 4 F HA 0.495 5.021 4.527 -0.000 0.000 0.344 4 F C 1.031 176.905 175.800 0.124 0.000 1.197 4 F CA -0.276 57.763 58.000 0.065 0.000 1.294 4 F CB 0.443 39.462 39.000 0.032 0.000 1.643 4 F HN 0.634 nan 8.300 nan 0.000 0.596 5 T N -2.498 112.179 114.554 0.205 0.000 2.742 5 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 5 T C -0.320 174.477 174.700 0.162 0.000 1.025 5 T CA -1.195 61.040 62.100 0.225 0.000 1.020 5 T CB 1.345 70.345 68.868 0.221 0.000 1.317 5 T HN 0.055 nan 8.240 nan 0.000 0.538 6 E N 0.589 120.894 120.200 0.174 0.000 2.374 6 E HA 0.374 4.724 4.350 -0.000 0.000 0.260 6 E C -0.493 176.167 176.600 0.100 0.000 1.101 6 E CA -0.674 55.806 56.400 0.133 0.000 0.907 6 E CB 0.382 30.173 29.700 0.152 0.000 1.014 6 E HN 0.417 nan 8.360 nan 0.000 0.427 7 K N 1.564 122.005 120.400 0.068 0.000 2.416 7 K HA 0.215 4.535 4.320 -0.000 0.000 0.283 7 K C -0.242 176.395 176.600 0.063 0.000 1.037 7 K CA 0.293 56.609 56.287 0.048 0.000 0.995 7 K CB 0.252 32.769 32.500 0.028 0.000 0.938 7 K HN 0.435 nan 8.250 nan 0.000 0.475 8 I N 5.325 125.938 120.570 0.070 0.000 2.782 8 I HA 0.138 4.308 4.170 -0.000 0.000 0.279 8 I C -1.983 174.186 176.117 0.087 0.000 1.247 8 I CA -1.953 59.410 61.300 0.105 0.000 1.062 8 I CB 1.314 39.433 38.000 0.199 0.000 1.421 8 I HN 0.336 nan 8.210 nan 0.000 0.558 9 P HA -0.163 nan 4.420 nan 0.000 0.216 9 P C 0.767 178.104 177.300 0.061 0.000 1.150 9 P CA 1.483 64.602 63.100 0.032 0.000 0.843 9 P CB -0.049 31.664 31.700 0.021 0.000 0.787 10 N N -0.781 117.994 118.700 0.125 0.000 2.295 10 N HA 0.017 4.757 4.740 -0.000 0.000 0.221 10 N C 0.332 176.038 175.510 0.328 0.000 1.129 10 N CA -0.556 52.608 53.050 0.190 0.000 0.836 10 N CB -1.108 37.492 38.487 0.188 0.000 1.040 10 N HN 0.160 nan 8.380 nan 0.000 0.494 11 I N 1.867 122.607 120.570 0.283 0.000 2.919 11 I HA -0.050 4.120 4.170 -0.000 0.000 0.303 11 I C -1.735 174.433 176.117 0.086 0.000 1.221 11 I CA -0.910 60.527 61.300 0.229 0.000 1.444 11 I CB 0.601 38.690 38.000 0.148 0.000 1.331 11 I HN 0.057 nan 8.210 nan 0.000 0.572 12 P HA -0.032 nan 4.420 nan 0.000 0.265 12 P C -1.204 176.118 177.300 0.038 0.000 1.193 12 P CA 0.239 63.310 63.100 -0.048 0.000 0.765 12 P CB 0.312 31.952 31.700 -0.100 0.000 0.823 13 W N 2.749 123.724 121.300 -0.543 0.000 3.363 13 W HA 0.376 5.036 4.660 -0.000 0.000 0.306 13 W C -1.760 174.167 176.519 -0.987 0.000 1.253 13 W CA -0.594 56.147 57.345 -1.006 0.000 1.195 13 W CB 2.609 31.786 29.460 -0.471 0.000 1.366 13 W HN 0.386 nan 8.180 nan 0.000 0.551 14 E N 2.845 121.755 120.200 -2.151 0.000 2.321 14 E HA 0.156 4.506 4.350 -0.000 0.000 0.278 14 E C -0.986 175.018 176.600 -0.993 0.000 0.902 14 E CA -0.407 55.374 56.400 -1.032 0.000 0.758 14 E CB 2.277 31.791 29.700 -0.309 0.000 1.213 14 E HN 0.446 nan 8.360 nan 0.000 0.426 15 E N 2.289 122.217 120.200 -0.453 0.000 2.418 15 E HA 0.024 4.374 4.350 -0.000 0.000 0.261 15 E C 0.163 176.476 176.600 -0.478 0.000 1.070 15 E CA -0.058 56.213 56.400 -0.215 0.000 0.931 15 E CB 0.644 30.314 29.700 -0.050 0.000 0.954 15 E HN 0.381 nan 8.360 nan 0.000 0.439 16 R N 2.548 122.428 120.500 -1.032 0.000 2.679 16 R HA 0.156 4.495 4.340 -0.000 0.000 0.268 16 R C -2.342 173.484 176.300 -0.791 0.000 1.044 16 R CA -1.347 53.636 56.100 -1.862 0.000 1.105 16 R CB -0.404 28.611 30.300 -2.141 0.000 0.989 16 R HN 0.111 nan 8.270 nan 0.000 0.447 17 P HA -0.064 nan 4.420 nan 0.000 0.267 17 P C -0.773 176.426 177.300 -0.168 0.000 1.200 17 P CA -0.029 62.908 63.100 -0.273 0.000 0.772 17 P CB 0.461 32.060 31.700 -0.168 0.000 0.855 18 E N 1.926 122.066 120.200 -0.100 0.000 2.558 18 E HA 0.181 4.530 4.350 -0.000 0.000 0.255 18 E C 1.312 177.898 176.600 -0.022 0.000 0.968 18 E CA 1.461 57.826 56.400 -0.059 0.000 0.939 18 E CB -0.928 28.748 29.700 -0.040 0.000 0.921 18 E HN 0.730 nan 8.360 nan 0.000 0.477 19 G N 3.784 112.573 108.800 -0.018 0.000 2.166 19 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.260 19 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.260 19 G C -0.149 174.767 174.900 0.026 0.000 0.986 19 G CA 0.472 45.572 45.100 -0.001 0.000 0.683 19 G HN 0.642 nan 8.290 nan 0.000 0.527 20 Y N 2.543 122.782 120.300 -0.101 0.000 2.531 20 Y HA 0.331 4.881 4.550 -0.000 0.000 0.347 20 Y C 1.853 177.722 175.900 -0.052 0.000 1.024 20 Y CA 1.314 59.367 58.100 -0.078 0.000 1.306 20 Y CB 0.236 38.618 38.460 -0.130 0.000 1.149 20 Y HN 1.065 nan 8.280 nan 0.000 0.527 21 T N 1.011 115.486 114.554 -0.131 0.000 13.704 21 T HA -0.328 4.022 4.350 -0.000 0.000 0.419 21 T C 0.899 175.473 174.700 -0.211 0.000 1.441 21 T CA 0.850 62.779 62.100 -0.285 0.000 2.347 21 T CB -1.938 66.702 68.868 -0.380 0.000 2.784 21 T HN 1.255 nan 8.240 nan 0.000 0.477 22 G N 2.820 111.306 108.800 -0.523 0.000 2.606 22 G HA2 0.531 4.491 3.960 -0.000 0.000 0.252 22 G HA3 0.531 4.491 3.960 -0.000 0.000 0.252 22 G C -0.805 174.279 174.900 0.306 0.000 1.206 22 G CA -0.444 44.606 45.100 -0.084 0.000 0.861 22 G HN 0.675 nan 8.290 nan 0.000 0.561 23 P HA 0.027 nan 4.420 nan 0.000 0.229 23 P C 0.106 177.522 177.300 0.193 0.000 1.160 23 P CA 0.519 63.696 63.100 0.128 0.000 0.777 23 P CB 0.502 32.062 31.700 -0.233 0.000 0.814 24 V N 0.567 120.581 119.914 0.167 0.000 2.686 24 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 24 V C -1.274 174.880 176.094 0.100 0.000 1.065 24 V CA -0.678 61.583 62.300 -0.065 0.000 0.894 24 V CB 2.164 33.891 31.823 -0.161 0.000 1.004 24 V HN 0.133 nan 8.190 nan 0.000 0.424 25 W N 3.218 124.435 121.300 -0.139 0.000 2.864 25 W HA 0.842 5.502 4.660 -0.000 0.000 0.343 25 W C -0.431 175.987 176.519 -0.168 0.000 1.109 25 W CA -1.211 55.923 57.345 -0.351 0.000 1.192 25 W CB 0.875 29.860 29.460 -0.790 0.000 1.426 25 W HN 0.349 nan 8.180 nan 0.000 0.529 26 R N 1.767 122.298 120.500 0.053 0.000 2.594 26 R HA 0.101 4.441 4.340 -0.000 0.000 0.272 26 R C -0.487 175.931 176.300 0.197 0.000 1.074 26 R CA -0.814 55.344 56.100 0.097 0.000 1.105 26 R CB 0.369 30.783 30.300 0.191 0.000 1.008 26 R HN 0.560 nan 8.270 nan 0.000 0.472 27 Y N 2.095 122.363 120.300 -0.053 0.000 2.632 27 Y HA -0.122 4.428 4.550 -0.000 0.000 0.329 27 Y C 1.321 177.263 175.900 0.068 0.000 1.174 27 Y CA -0.155 57.997 58.100 0.086 0.000 1.469 27 Y CB 0.657 39.095 38.460 -0.038 0.000 1.242 27 Y HN 0.752 nan 8.280 nan 0.000 0.540 28 S N 3.566 119.225 115.700 -0.068 0.000 2.474 28 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 28 S C 0.997 175.338 174.600 -0.432 0.000 0.997 28 S CA 1.103 59.193 58.200 -0.183 0.000 0.949 28 S CB -0.214 62.934 63.200 -0.086 0.000 0.766 28 S HN 0.747 nan 8.310 nan 0.000 0.517 29 K N 1.189 120.965 120.400 -1.039 0.000 2.437 29 K HA 0.280 4.600 4.320 -0.000 0.000 0.205 29 K C -0.387 175.808 176.600 -0.675 0.000 1.026 29 K CA -0.413 55.363 56.287 -0.851 0.000 1.153 29 K CB 0.067 32.062 32.500 -0.842 0.000 0.863 29 K HN 0.255 nan 8.250 nan 0.000 0.502 30 N N 2.859 121.204 118.700 -0.592 0.000 2.416 30 N HA 0.048 4.788 4.740 -0.000 0.000 0.246 30 N C -2.319 172.712 175.510 -0.797 0.000 1.260 30 N CA -0.968 51.719 53.050 -0.605 0.000 0.897 30 N CB 0.204 38.272 38.487 -0.698 0.000 1.110 30 N HN 0.057 nan 8.380 nan 0.000 0.439 31 P HA 0.195 nan 4.420 nan 0.000 0.279 31 P C 0.818 177.945 177.300 -0.287 0.000 1.252 31 P CA -0.338 62.359 63.100 -0.671 0.000 0.811 31 P CB 0.749 32.022 31.700 -0.712 0.000 1.035 32 I N -1.356 119.150 120.570 -0.106 0.000 3.030 32 I HA 0.362 4.532 4.170 -0.000 0.000 0.270 32 I C 0.826 176.982 176.117 0.066 0.000 1.211 32 I CA 0.634 61.968 61.300 0.056 0.000 1.479 32 I CB 0.183 38.308 38.000 0.208 0.000 1.105 32 I HN 0.133 nan 8.210 nan 0.000 0.447 33 I N -0.367 120.226 120.570 0.037 0.000 2.947 33 I HA 0.581 4.751 4.170 -0.000 0.000 0.301 33 I C -0.132 176.033 176.117 0.079 0.000 1.453 33 I CA -0.284 61.039 61.300 0.038 0.000 0.984 33 I CB 2.017 40.023 38.000 0.011 0.000 1.333 33 I HN 0.162 nan 8.210 nan 0.000 0.475 34 G N 4.478 113.327 108.800 0.082 0.000 3.353 34 G HA2 0.221 4.181 3.960 -0.000 0.000 0.127 34 G HA3 0.221 4.181 3.960 -0.000 0.000 0.127 34 G C -0.746 174.166 174.900 0.019 0.000 1.167 34 G CA -0.636 44.541 45.100 0.129 0.000 1.459 34 G HN 0.465 nan 8.290 nan 0.000 0.702 35 R N 1.736 122.252 120.500 0.027 0.000 2.543 35 R HA 0.256 4.596 4.340 -0.000 0.000 0.277 35 R C -0.199 176.077 176.300 -0.039 0.000 1.074 35 R CA -0.063 56.018 56.100 -0.031 0.000 1.076 35 R CB 0.146 30.439 30.300 -0.012 0.000 0.993 35 R HN 0.544 nan 8.270 nan 0.000 0.459 36 N N 1.877 120.538 118.700 -0.065 0.000 2.688 36 N HA -0.134 4.606 4.740 -0.000 0.000 0.258 36 N C -1.837 173.619 175.510 -0.089 0.000 1.016 36 N CA 0.397 53.401 53.050 -0.078 0.000 0.747 36 N CB -0.682 37.769 38.487 -0.060 0.000 0.895 36 N HN 0.561 nan 8.380 nan 0.000 0.543 37 P HA -0.051 nan 4.420 nan 0.000 0.220 37 P C 0.817 178.023 177.300 -0.156 0.000 1.152 37 P CA 1.170 64.188 63.100 -0.137 0.000 0.812 37 P CB 0.396 31.986 31.700 -0.184 0.000 0.792 38 V N -6.718 113.086 119.914 -0.183 0.000 3.159 38 V HA 0.479 4.599 4.120 -0.000 0.000 0.308 38 V C -2.206 173.785 176.094 -0.173 0.000 1.190 38 V CA -2.277 59.916 62.300 -0.178 0.000 1.037 38 V CB 1.225 32.916 31.823 -0.221 0.000 1.060 38 V HN -0.371 nan 8.190 nan 0.000 0.437 39 P HA -0.056 nan 4.420 nan 0.000 0.216 39 P C 1.206 178.403 177.300 -0.171 0.000 1.150 39 P CA 1.630 64.653 63.100 -0.130 0.000 0.843 39 P CB 0.140 31.779 31.700 -0.101 0.000 0.787 40 K N -1.055 119.192 120.400 -0.255 0.000 2.418 40 K HA 0.120 4.440 4.320 -0.000 0.000 0.195 40 K C 1.171 177.512 176.600 -0.432 0.000 1.035 40 K CA 0.089 56.150 56.287 -0.376 0.000 1.003 40 K CB -0.144 31.983 32.500 -0.622 0.000 0.793 40 K HN 0.119 nan 8.250 nan 0.000 0.494 41 G N -0.322 108.272 108.800 -0.343 0.000 2.356 41 G HA2 0.389 4.349 3.960 -0.000 0.000 0.298 41 G HA3 0.389 4.349 3.960 -0.000 0.000 0.298 41 G C 0.460 175.277 174.900 -0.138 0.000 1.145 41 G CA -0.318 44.633 45.100 -0.249 0.000 0.850 41 G HN 0.127 nan 8.290 nan 0.000 0.487 42 A N 2.729 125.499 122.820 -0.083 0.000 1.901 42 A HA 0.450 4.770 4.320 -0.000 0.000 0.210 42 A C 1.241 178.767 177.584 -0.097 0.000 1.208 42 A CA 0.577 52.560 52.037 -0.089 0.000 0.644 42 A CB 0.270 19.209 19.000 -0.103 0.000 0.863 42 A HN 0.585 nan 8.150 nan 0.000 0.454 43 R N -1.855 118.606 120.500 -0.066 0.000 2.535 43 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 43 R C -1.715 174.650 176.300 0.108 0.000 1.090 43 R CA -0.276 55.812 56.100 -0.019 0.000 0.930 43 R CB 2.568 32.801 30.300 -0.110 0.000 1.223 43 R HN 0.124 nan 8.270 nan 0.000 0.441 44 V N 5.103 125.070 119.914 0.088 0.000 2.417 44 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 44 V C -0.964 175.256 176.094 0.209 0.000 1.024 44 V CA -0.143 62.191 62.300 0.056 0.000 0.861 44 V CB 1.047 32.822 31.823 -0.080 0.000 0.985 44 V HN 0.838 nan 8.190 nan 0.000 0.436 45 F N 3.089 123.025 119.950 -0.023 0.000 3.145 45 F HA 0.517 5.044 4.527 -0.000 0.000 0.358 45 F C -0.136 175.671 175.800 0.012 0.000 1.216 45 F CA -0.933 57.061 58.000 -0.011 0.000 0.984 45 F CB -0.779 38.189 39.000 -0.054 0.000 1.479 45 F HN 0.408 nan 8.300 nan 0.000 0.506 46 N N 1.136 119.634 118.700 -0.337 0.000 2.319 46 N HA 0.665 5.405 4.740 -0.000 0.000 0.305 46 N C -1.110 174.292 175.510 -0.180 0.000 1.103 46 N CA -0.669 52.286 53.050 -0.159 0.000 0.815 46 N CB 1.937 40.323 38.487 -0.168 0.000 1.288 46 N HN 0.212 nan 8.380 nan 0.000 0.493 47 S N -0.281 115.268 115.700 -0.251 0.000 2.737 47 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 47 S C -1.055 173.211 174.600 -0.557 0.000 1.150 47 S CA -0.957 56.829 58.200 -0.691 0.000 1.077 47 S CB 1.049 63.818 63.200 -0.719 0.000 1.075 47 S HN 0.644 nan 8.310 nan 0.000 0.476 48 A N 3.594 126.096 122.820 -0.530 0.000 2.391 48 A HA 0.676 4.996 4.320 -0.000 0.000 0.316 48 A C -0.209 177.159 177.584 -0.359 0.000 1.381 48 A CA -0.582 51.296 52.037 -0.264 0.000 0.998 48 A CB 0.010 18.974 19.000 -0.059 0.000 1.147 48 A HN 0.926 nan 8.150 nan 0.000 0.545 49 V N 3.863 123.575 119.914 -0.338 0.000 2.483 49 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 49 V C 0.167 176.322 176.094 0.102 0.000 1.035 49 V CA -0.351 61.794 62.300 -0.257 0.000 0.896 49 V CB 1.470 32.936 31.823 -0.595 0.000 0.986 49 V HN 0.896 nan 8.190 nan 0.000 0.447 50 V N 2.869 122.908 119.914 0.208 0.000 3.040 50 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 50 V C -2.776 173.542 176.094 0.375 0.000 1.115 50 V CA -2.720 59.792 62.300 0.353 0.000 0.998 50 V CB 2.163 34.239 31.823 0.422 0.000 1.042 50 V HN 0.665 nan 8.190 nan 0.000 0.433 51 P HA 0.282 nan 4.420 nan 0.000 0.271 51 P C -1.615 175.790 177.300 0.176 0.000 1.218 51 P CA 0.350 63.502 63.100 0.088 0.000 0.780 51 P CB 0.322 32.056 31.700 0.056 0.000 0.901 52 Y N 2.386 122.607 120.300 -0.132 0.000 2.348 52 Y HA 0.251 4.801 4.550 -0.000 0.000 0.321 52 Y C 0.253 176.107 175.900 -0.076 0.000 1.163 52 Y CA -0.525 57.548 58.100 -0.044 0.000 1.070 52 Y CB 0.921 39.303 38.460 -0.129 0.000 1.250 52 Y HN 0.446 nan 8.280 nan 0.000 0.425 53 N N 4.174 122.574 118.700 -0.499 0.000 2.740 53 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 53 N C 0.794 176.178 175.510 -0.210 0.000 1.062 53 N CA 2.080 54.890 53.050 -0.399 0.000 0.704 53 N CB -1.144 37.068 38.487 -0.458 0.000 0.968 53 N HN 1.761 nan 8.380 nan 0.000 0.547 54 G N -1.551 107.126 108.800 -0.204 0.000 2.184 54 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 54 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 54 G C 0.205 174.942 174.900 -0.272 0.000 0.975 54 G CA 1.110 46.097 45.100 -0.189 0.000 0.642 54 G HN 0.648 nan 8.290 nan 0.000 0.536 55 E N -1.759 118.236 120.200 -0.343 0.000 2.489 55 E HA 0.791 5.141 4.350 -0.000 0.000 0.201 55 E C -0.992 175.125 176.600 -0.804 0.000 0.752 55 E CA -1.043 55.088 56.400 -0.448 0.000 0.948 55 E CB 0.915 30.537 29.700 -0.131 0.000 1.871 55 E HN 0.111 nan 8.360 nan 0.000 0.383 56 F N 0.804 120.750 119.950 -0.006 0.000 2.565 56 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 56 F C -0.258 175.566 175.800 0.040 0.000 1.091 56 F CA -0.963 57.063 58.000 0.044 0.000 0.915 56 F CB 1.837 40.860 39.000 0.038 0.000 1.208 56 F HN 0.186 nan 8.300 nan 0.000 0.453 57 V N -0.533 119.509 119.914 0.213 0.000 3.126 57 V HA 1.110 5.230 4.120 -0.000 0.000 0.314 57 V C -0.564 175.549 176.094 0.032 0.000 1.138 57 V CA -0.790 61.523 62.300 0.021 0.000 1.034 57 V CB 1.612 33.178 31.823 -0.428 0.000 1.075 57 V HN 1.052 nan 8.190 nan 0.000 0.442 58 G N -0.155 108.534 108.800 -0.185 0.000 2.704 58 G HA2 0.608 4.567 3.960 -0.000 0.000 0.293 58 G HA3 0.608 4.567 3.960 -0.000 0.000 0.293 58 G C -1.806 172.890 174.900 -0.340 0.000 1.421 58 G CA -0.602 44.206 45.100 -0.487 0.000 0.870 58 G HN 1.100 nan 8.290 nan 0.000 0.492 59 V N 0.977 120.687 119.914 -0.340 0.000 2.370 59 V HA 0.567 4.687 4.120 -0.000 0.000 0.283 59 V C -0.934 174.928 176.094 -0.386 0.000 1.023 59 V CA -0.445 61.802 62.300 -0.089 0.000 0.857 59 V CB 0.675 32.580 31.823 0.137 0.000 0.985 59 V HN 0.515 nan 8.190 nan 0.000 0.443 60 F N 3.581 123.484 119.950 -0.078 0.000 2.482 60 F HA 0.558 5.085 4.527 -0.000 0.000 0.331 60 F C 0.496 176.248 175.800 -0.079 0.000 1.115 60 F CA -0.680 57.230 58.000 -0.150 0.000 0.955 60 F CB 1.588 40.457 39.000 -0.219 0.000 1.136 60 F HN 0.336 nan 8.300 nan 0.000 0.452 61 R N 5.053 125.543 120.500 -0.017 0.000 2.216 61 R HA 0.517 4.857 4.340 -0.000 0.000 0.332 61 R C -1.323 174.881 176.300 -0.160 0.000 1.056 61 R CA -0.074 55.964 56.100 -0.104 0.000 0.901 61 R CB 0.137 30.247 30.300 -0.317 0.000 1.039 61 R HN 0.743 nan 8.270 nan 0.000 0.456 62 I N 4.056 124.633 120.570 0.011 0.000 2.382 62 I HA 0.175 4.344 4.170 -0.000 0.000 0.286 62 I C -0.623 175.589 176.117 0.159 0.000 1.002 62 I CA -1.039 60.267 61.300 0.010 0.000 1.135 62 I CB 1.901 39.815 38.000 -0.144 0.000 1.288 62 I HN 0.467 nan 8.210 nan 0.000 0.448 63 D N 5.573 126.041 120.400 0.113 0.000 2.383 63 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 63 D C 0.346 176.778 176.300 0.220 0.000 1.166 63 D CA 0.332 54.410 54.000 0.129 0.000 0.879 63 D CB 0.551 41.351 40.800 0.000 0.000 1.164 63 D HN 0.402 nan 8.370 nan 0.000 0.462 64 H N 1.150 120.289 119.070 0.115 0.000 2.408 64 H HA 0.136 4.692 4.556 -0.000 0.000 0.352 64 H C 0.880 176.202 175.328 -0.011 0.000 1.607 64 H CA -0.508 55.558 56.048 0.031 0.000 1.445 64 H CB 1.054 30.834 29.762 0.031 0.000 1.664 64 H HN 0.211 nan 8.280 nan 0.000 0.605 65 K N 0.985 121.428 120.400 0.072 0.000 2.569 65 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 65 K C 0.433 177.061 176.600 0.047 0.000 1.026 65 K CA 0.282 56.580 56.287 0.017 0.000 1.093 65 K CB -0.017 32.468 32.500 -0.025 0.000 0.849 65 K HN 0.456 nan 8.250 nan 0.000 0.509 66 N N -0.698 118.062 118.700 0.100 0.000 2.200 66 N HA -0.004 4.735 4.740 -0.000 0.000 0.224 66 N C -0.205 175.350 175.510 0.074 0.000 1.179 66 N CA -0.018 53.085 53.050 0.089 0.000 0.877 66 N CB 0.557 39.114 38.487 0.116 0.000 1.072 66 N HN -0.147 nan 8.380 nan 0.000 0.519 67 T N -0.869 113.714 114.554 0.049 0.000 6.885 67 T HA -0.270 4.080 4.350 -0.000 0.000 0.286 67 T C 0.091 174.787 174.700 -0.006 0.000 2.119 67 T CA 1.060 63.149 62.100 -0.019 0.000 3.358 67 T CB -1.306 67.556 68.868 -0.009 0.000 1.764 67 T HN 0.619 nan 8.240 nan 0.000 1.202 68 R N 2.317 122.858 120.500 0.070 0.000 2.357 68 R HA 0.383 4.723 4.340 -0.000 0.000 0.296 68 R C -2.710 173.590 176.300 -0.000 0.000 1.052 68 R CA -1.918 54.182 56.100 0.000 0.000 0.988 68 R CB 0.898 31.230 30.300 0.054 0.000 1.025 68 R HN 0.093 nan 8.270 nan 0.000 0.469 69 P HA 0.263 nan 4.420 nan 0.000 0.288 69 P C -1.254 175.867 177.300 -0.297 0.000 1.267 69 P CA -0.104 62.937 63.100 -0.099 0.000 0.815 69 P CB 0.779 32.420 31.700 -0.098 0.000 0.989 70 F N 0.588 120.486 119.950 -0.086 0.000 2.613 70 F HA 0.454 4.981 4.527 -0.000 0.000 0.314 70 F C 0.040 175.902 175.800 0.104 0.000 1.075 70 F CA -0.980 56.989 58.000 -0.052 0.000 0.945 70 F CB 1.506 40.389 39.000 -0.196 0.000 1.310 70 F HN -0.005 nan 8.300 nan 0.000 0.467 71 L N 2.913 124.273 121.223 0.228 0.000 2.282 71 L HA 0.471 4.811 4.340 -0.000 0.000 0.288 71 L C -0.534 176.422 176.870 0.143 0.000 1.033 71 L CA -0.450 54.496 54.840 0.176 0.000 0.807 71 L CB 0.880 42.970 42.059 0.052 0.000 1.209 71 L HN 0.573 nan 8.230 nan 0.000 0.423 72 H N 2.447 121.586 119.070 0.115 0.000 2.569 72 H HA 0.308 4.864 4.556 -0.000 0.000 0.357 72 H C -1.104 174.336 175.328 0.186 0.000 1.153 72 H CA -0.666 55.443 56.048 0.103 0.000 1.193 72 H CB 3.009 32.816 29.762 0.074 0.000 1.602 72 H HN 0.358 nan 8.280 nan 0.000 0.523 73 F N 1.266 121.272 119.950 0.093 0.000 2.384 73 F HA 0.461 4.987 4.527 -0.000 0.000 0.338 73 F C 0.225 176.154 175.800 0.215 0.000 1.103 73 F CA -0.145 57.936 58.000 0.135 0.000 1.157 73 F CB 1.034 40.062 39.000 0.046 0.000 1.167 73 F HN 0.548 nan 8.300 nan 0.000 0.529 74 G N 5.115 113.589 108.800 -0.544 0.000 2.619 74 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 74 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 74 G C -1.708 173.016 174.900 -0.292 0.000 1.334 74 G CA -1.102 43.821 45.100 -0.295 0.000 0.934 74 G HN 0.701 nan 8.290 nan 0.000 0.476 75 R N -0.222 120.294 120.500 0.027 0.000 2.750 75 R HA 0.789 5.129 4.340 -0.000 0.000 0.281 75 R C -0.979 175.217 176.300 -0.173 0.000 0.972 75 R CA -0.798 55.303 56.100 0.001 0.000 0.912 75 R CB 2.436 32.720 30.300 -0.027 0.000 1.187 75 R HN 0.539 nan 8.270 nan 0.000 0.464 76 S N 0.371 115.796 115.700 -0.458 0.000 2.543 76 S HA 0.253 4.722 4.470 -0.000 0.000 0.271 76 S C -0.125 174.329 174.600 -0.243 0.000 1.148 76 S CA -0.742 57.047 58.200 -0.686 0.000 0.914 76 S CB 1.560 63.664 63.200 -1.827 0.000 1.096 76 S HN 0.670 nan 8.310 nan 0.000 0.471 77 K N 1.261 121.571 120.400 -0.152 0.000 2.155 77 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 77 K C 0.735 177.415 176.600 0.133 0.000 1.052 77 K CA 1.680 57.961 56.287 -0.009 0.000 0.948 77 K CB 0.076 32.560 32.500 -0.027 0.000 0.728 77 K HN 0.714 nan 8.250 nan 0.000 0.448 78 D N -2.477 117.928 120.400 0.008 0.000 2.474 78 D HA 0.109 4.749 4.640 -0.000 0.000 0.213 78 D C 1.008 177.135 176.300 -0.288 0.000 1.120 78 D CA 0.537 54.538 54.000 0.003 0.000 0.836 78 D CB 0.560 41.332 40.800 -0.048 0.000 1.019 78 D HN 0.139 nan 8.370 nan 0.000 0.507 79 G N 0.657 109.168 108.800 -0.482 0.000 2.176 79 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.253 79 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.253 79 G C 0.831 175.707 174.900 -0.039 0.000 0.979 79 G CA 0.581 45.377 45.100 -0.508 0.000 0.641 79 G HN 0.438 nan 8.290 nan 0.000 0.530 80 I N -0.379 120.071 120.570 -0.199 0.000 3.673 80 I HA 0.186 4.356 4.170 -0.000 0.000 0.281 80 I C 0.478 176.608 176.117 0.021 0.000 1.182 80 I CA -0.089 61.233 61.300 0.036 0.000 1.391 80 I CB 0.103 38.093 38.000 -0.017 0.000 1.383 80 I HN -0.000 nan 8.210 nan 0.000 0.456 81 N N 1.280 119.868 118.700 -0.188 0.000 2.426 81 N HA 0.172 4.912 4.740 -0.000 0.000 0.257 81 N C -1.620 173.693 175.510 -0.329 0.000 1.002 81 N CA -0.052 52.917 53.050 -0.135 0.000 0.942 81 N CB 0.900 39.336 38.487 -0.084 0.000 1.112 81 N HN 0.078 nan 8.380 nan 0.000 0.499 82 W N 0.775 122.044 121.300 -0.052 0.000 2.573 82 W HA 0.306 4.966 4.660 -0.000 0.000 0.326 82 W C 0.297 176.723 176.519 -0.155 0.000 1.049 82 W CA -0.656 56.619 57.345 -0.116 0.000 1.220 82 W CB 1.374 30.704 29.460 -0.216 0.000 1.373 82 W HN 0.238 nan 8.180 nan 0.000 0.507 83 E N 3.677 123.922 120.200 0.074 0.000 2.092 83 E HA 0.373 4.722 4.350 -0.000 0.000 0.271 83 E C -0.624 175.961 176.600 -0.024 0.000 0.919 83 E CA -0.419 55.986 56.400 0.007 0.000 0.760 83 E CB 1.049 30.744 29.700 -0.007 0.000 1.106 83 E HN 0.265 nan 8.360 nan 0.000 0.408 84 I N 3.065 123.573 120.570 -0.104 0.000 2.377 84 I HA 0.142 4.312 4.170 -0.000 0.000 0.293 84 I C 0.502 176.586 176.117 -0.054 0.000 0.987 84 I CA -0.937 60.256 61.300 -0.178 0.000 1.185 84 I CB 1.274 39.037 38.000 -0.396 0.000 1.341 84 I HN 0.292 nan 8.210 nan 0.000 0.455 85 E N 7.735 127.960 120.200 0.042 0.000 2.465 85 E HA -0.007 4.343 4.350 -0.000 0.000 0.260 85 E C -1.567 175.120 176.600 0.145 0.000 0.980 85 E CA -1.187 55.278 56.400 0.108 0.000 0.927 85 E CB 0.475 30.271 29.700 0.161 0.000 0.934 85 E HN 0.386 nan 8.360 nan 0.000 0.459 86 P HA -0.080 nan 4.420 nan 0.000 0.223 86 P C 0.036 177.407 177.300 0.118 0.000 1.151 86 P CA 1.190 64.316 63.100 0.044 0.000 0.787 86 P CB 0.630 32.320 31.700 -0.016 0.000 0.788 87 E N 0.791 121.034 120.200 0.071 0.000 2.221 87 E HA 0.157 4.507 4.350 -0.000 0.000 0.268 87 E C 0.578 176.962 176.600 -0.360 0.000 0.933 87 E CA -0.746 55.609 56.400 -0.075 0.000 0.809 87 E CB 1.484 31.137 29.700 -0.078 0.000 1.190 87 E HN 0.236 nan 8.360 nan 0.000 0.406 88 E N 1.616 121.481 120.200 -0.557 0.000 2.392 88 E HA 0.117 4.467 4.350 -0.000 0.000 0.259 88 E C 0.148 176.534 176.600 -0.357 0.000 1.108 88 E CA -0.328 55.674 56.400 -0.663 0.000 0.916 88 E CB 0.739 30.282 29.700 -0.263 0.000 0.989 88 E HN 0.385 nan 8.360 nan 0.000 0.432 89 I N 1.627 121.970 120.570 -0.378 0.000 2.710 89 I HA -0.117 4.052 4.170 -0.000 0.000 0.286 89 I C 0.854 176.681 176.117 -0.484 0.000 1.181 89 I CA 0.436 61.374 61.300 -0.602 0.000 1.430 89 I CB 0.312 37.709 38.000 -1.005 0.000 1.367 89 I HN 0.234 nan 8.210 nan 0.000 0.577 90 Q N 5.437 124.949 119.800 -0.481 0.000 2.271 90 Q HA 0.301 4.641 4.340 -0.000 0.000 0.258 90 Q C -1.460 174.343 176.000 -0.328 0.000 0.936 90 Q CA -0.389 55.268 55.803 -0.244 0.000 0.909 90 Q CB 1.788 30.458 28.738 -0.114 0.000 1.253 90 Q HN 0.442 nan 8.270 nan 0.000 0.440 91 W N 2.156 123.431 121.300 -0.041 0.000 2.573 91 W HA 0.539 5.199 4.660 -0.000 0.000 0.326 91 W C 0.023 176.592 176.519 0.083 0.000 1.049 91 W CA -0.735 56.617 57.345 0.013 0.000 1.220 91 W CB 1.328 30.746 29.460 -0.071 0.000 1.373 91 W HN 0.310 nan 8.180 nan 0.000 0.507 92 V N -0.254 119.863 119.914 0.339 0.000 3.019 92 V HA 0.674 4.794 4.120 -0.000 0.000 0.317 92 V C -0.199 176.107 176.094 0.353 0.000 1.094 92 V CA -0.989 61.481 62.300 0.284 0.000 1.000 92 V CB 1.487 33.406 31.823 0.159 0.000 1.060 92 V HN 0.604 nan 8.190 nan 0.000 0.443 93 D N 1.305 121.890 120.400 0.309 0.000 2.447 93 D HA 0.236 4.876 4.640 -0.000 0.000 0.265 93 D C 1.309 177.702 176.300 0.154 0.000 1.250 93 D CA 0.187 54.353 54.000 0.277 0.000 1.046 93 D CB 0.970 41.809 40.800 0.064 0.000 1.095 93 D HN 0.824 nan 8.370 nan 0.000 0.555 94 V N -2.138 117.843 119.914 0.111 0.000 2.720 94 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 94 V C 1.121 177.240 176.094 0.041 0.000 1.082 94 V CA 1.345 63.688 62.300 0.071 0.000 1.101 94 V CB -0.917 30.938 31.823 0.053 0.000 0.693 94 V HN 0.426 nan 8.190 nan 0.000 0.479 95 N N 1.041 119.759 118.700 0.029 0.000 2.412 95 N HA 0.169 4.909 4.740 -0.000 0.000 0.184 95 N C 1.660 177.184 175.510 0.024 0.000 1.101 95 N CA 1.125 54.183 53.050 0.014 0.000 0.881 95 N CB 0.774 39.257 38.487 -0.007 0.000 0.969 95 N HN 0.807 nan 8.380 nan 0.000 0.459 96 G N 0.557 109.385 108.800 0.046 0.000 2.157 96 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 96 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 96 G C -0.115 174.817 174.900 0.053 0.000 0.979 96 G CA -0.150 44.979 45.100 0.049 0.000 0.650 96 G HN 0.209 nan 8.290 nan 0.000 0.529 97 E N 1.015 121.245 120.200 0.050 0.000 2.349 97 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 97 E C -2.279 174.383 176.600 0.103 0.000 1.064 97 E CA -2.019 54.411 56.400 0.050 0.000 0.886 97 E CB 0.585 30.291 29.700 0.009 0.000 1.036 97 E HN 0.132 nan 8.360 nan 0.000 0.413 98 P HA -0.032 nan 4.420 nan 0.000 0.265 98 P C -0.391 177.065 177.300 0.260 0.000 1.193 98 P CA 0.393 63.589 63.100 0.160 0.000 0.765 98 P CB 0.103 31.870 31.700 0.113 0.000 0.823 99 F N 3.036 123.048 119.950 0.103 0.000 2.566 99 F HA 0.301 4.828 4.527 -0.000 0.000 0.352 99 F C -0.365 175.488 175.800 0.088 0.000 1.534 99 F CA -1.010 57.040 58.000 0.083 0.000 1.097 99 F CB 0.052 39.105 39.000 0.087 0.000 1.488 99 F HN 0.138 nan 8.300 nan 0.000 0.562 100 Q N 3.387 123.307 119.800 0.200 0.000 2.288 100 Q HA 0.446 4.786 4.340 -0.000 0.000 0.258 100 Q C -2.416 173.538 176.000 -0.077 0.000 0.957 100 Q CA -1.663 54.186 55.803 0.076 0.000 0.919 100 Q CB 1.007 29.814 28.738 0.115 0.000 1.185 100 Q HN 0.194 nan 8.270 nan 0.000 0.408 101 P HA 0.024 nan 4.420 nan 0.000 0.268 101 P C -0.030 177.146 177.300 -0.208 0.000 1.204 101 P CA 0.014 62.948 63.100 -0.277 0.000 0.768 101 P CB 1.047 32.529 31.700 -0.363 0.000 0.842 102 S N 2.128 117.685 115.700 -0.238 0.000 2.382 102 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 102 S C 0.570 175.054 174.600 -0.194 0.000 1.027 102 S CA 0.886 58.977 58.200 -0.181 0.000 0.991 102 S CB -0.960 62.141 63.200 -0.165 0.000 0.823 102 S HN 0.612 nan 8.310 nan 0.000 0.469 103 Y N -1.130 119.037 120.300 -0.221 0.000 2.625 103 Y HA 0.852 5.402 4.550 -0.000 0.000 0.338 103 Y C -0.850 174.922 175.900 -0.215 0.000 1.123 103 Y CA -1.954 55.954 58.100 -0.320 0.000 1.046 103 Y CB 0.963 39.291 38.460 -0.220 0.000 1.299 103 Y HN 0.236 nan 8.280 nan 0.000 0.464 104 A N 1.870 124.751 122.820 0.102 0.000 2.513 104 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 104 A C -2.014 175.680 177.584 0.183 0.000 1.052 104 A CA -0.601 51.476 52.037 0.067 0.000 0.714 104 A CB 0.771 19.610 19.000 -0.268 0.000 1.279 104 A HN 1.457 nan 8.150 nan 0.000 0.397 105 Y N -0.835 119.526 120.300 0.101 0.000 2.840 105 Y HA 0.744 5.294 4.550 -0.000 0.000 0.324 105 Y C 0.045 175.981 175.900 0.060 0.000 1.378 105 Y CA -0.423 57.683 58.100 0.010 0.000 1.077 105 Y CB 0.699 39.120 38.460 -0.065 0.000 1.361 105 Y HN 0.716 nan 8.280 nan 0.000 0.459 106 D N 0.328 120.844 120.400 0.194 0.000 2.746 106 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 106 D C -2.692 173.697 176.300 0.149 0.000 1.129 106 D CA 0.462 54.561 54.000 0.164 0.000 0.691 106 D CB -0.651 40.224 40.800 0.124 0.000 1.077 106 D HN 0.519 nan 8.370 nan 0.000 0.432 107 P HA 0.343 nan 4.420 nan 0.000 0.271 107 P C -0.213 177.179 177.300 0.152 0.000 1.218 107 P CA -0.015 63.181 63.100 0.159 0.000 0.780 107 P CB 0.767 32.525 31.700 0.095 0.000 0.901 108 R N 1.115 121.730 120.500 0.191 0.000 2.725 108 R HA 0.657 4.997 4.340 -0.000 0.000 0.277 108 R C -1.180 175.271 176.300 0.252 0.000 0.987 108 R CA -0.974 55.243 56.100 0.195 0.000 0.901 108 R CB 1.830 32.242 30.300 0.187 0.000 1.207 108 R HN 0.199 nan 8.270 nan 0.000 0.463 109 V N 2.507 122.594 119.914 0.288 0.000 2.531 109 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 109 V C -1.153 175.178 176.094 0.395 0.000 1.034 109 V CA -0.771 61.745 62.300 0.361 0.000 0.865 109 V CB 2.045 34.095 31.823 0.379 0.000 0.995 109 V HN 0.482 nan 8.190 nan 0.000 0.424 110 V N 5.003 125.112 119.914 0.324 0.000 2.733 110 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 110 V C -0.555 175.624 176.094 0.142 0.000 1.084 110 V CA -0.747 61.608 62.300 0.092 0.000 0.905 110 V CB 2.082 33.799 31.823 -0.177 0.000 1.010 110 V HN 0.906 nan 8.190 nan 0.000 0.424 111 K N 6.056 126.472 120.400 0.026 0.000 2.258 111 K HA 0.607 4.927 4.320 -0.000 0.000 0.284 111 K C -1.104 175.482 176.600 -0.023 0.000 1.051 111 K CA -0.391 55.817 56.287 -0.131 0.000 0.923 111 K CB 0.788 33.096 32.500 -0.321 0.000 1.046 111 K HN 0.682 nan 8.250 nan 0.000 0.474 112 I N 4.958 125.587 120.570 0.099 0.000 2.439 112 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 112 I C 0.205 176.415 176.117 0.155 0.000 1.021 112 I CA -0.389 61.018 61.300 0.178 0.000 1.091 112 I CB 1.526 39.709 38.000 0.305 0.000 1.242 112 I HN 0.951 nan 8.210 nan 0.000 0.439 113 E N 3.162 123.415 120.200 0.088 0.000 3.213 113 E HA -0.322 4.028 4.350 -0.000 0.000 0.374 113 E C 0.151 176.751 176.600 -0.000 0.000 1.500 113 E CA 1.840 58.276 56.400 0.061 0.000 1.497 113 E CB -0.560 29.197 29.700 0.095 0.000 1.692 113 E HN 0.935 nan 8.360 nan 0.000 0.494 114 D N 0.781 121.183 120.400 0.003 0.000 2.349 114 D HA 0.075 4.715 4.640 -0.000 0.000 0.214 114 D C -0.007 176.222 176.300 -0.119 0.000 1.063 114 D CA 0.493 54.467 54.000 -0.043 0.000 0.847 114 D CB 0.288 41.087 40.800 -0.002 0.000 0.933 114 D HN 0.111 nan 8.370 nan 0.000 0.513 115 T N 0.216 114.676 114.554 -0.157 0.000 2.841 115 T HA 0.315 4.665 4.350 -0.000 0.000 0.283 115 T C -1.000 173.455 174.700 -0.408 0.000 1.000 115 T CA -0.545 61.382 62.100 -0.287 0.000 0.977 115 T CB 1.168 69.828 68.868 -0.348 0.000 0.979 115 T HN -0.094 nan 8.240 nan 0.000 0.446 116 Y N 2.089 122.218 120.300 -0.285 0.000 2.404 116 Y HA 0.386 4.936 4.550 -0.000 0.000 0.344 116 Y C -0.137 175.587 175.900 -0.293 0.000 0.995 116 Y CA -0.643 57.354 58.100 -0.172 0.000 1.201 116 Y CB 0.229 38.560 38.460 -0.215 0.000 1.151 116 Y HN 0.562 nan 8.280 nan 0.000 0.517 117 Y N 3.689 124.092 120.300 0.171 0.000 2.323 117 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 117 Y C -0.113 175.927 175.900 0.234 0.000 1.092 117 Y CA -0.834 57.362 58.100 0.160 0.000 1.150 117 Y CB 0.957 39.471 38.460 0.090 0.000 1.200 117 Y HN 0.370 nan 8.280 nan 0.000 0.472 118 I N 3.166 123.981 120.570 0.408 0.000 2.418 118 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 118 I C -0.387 175.943 176.117 0.355 0.000 1.008 118 I CA -0.667 60.890 61.300 0.428 0.000 1.104 118 I CB 1.712 40.069 38.000 0.595 0.000 1.264 118 I HN 0.590 nan 8.210 nan 0.000 0.438 119 T N 2.880 117.583 114.554 0.248 0.000 2.929 119 T HA 0.854 5.204 4.350 -0.000 0.000 0.284 119 T C -0.543 174.249 174.700 0.155 0.000 1.014 119 T CA -0.610 61.518 62.100 0.048 0.000 1.051 119 T CB 1.677 70.531 68.868 -0.023 0.000 1.028 119 T HN 0.435 nan 8.240 nan 0.000 0.485 120 F N -1.729 118.154 119.950 -0.110 0.000 2.713 120 F HA 0.659 5.186 4.527 -0.000 0.000 0.311 120 F C -0.831 174.822 175.800 -0.245 0.000 1.141 120 F CA -1.950 55.956 58.000 -0.156 0.000 0.939 120 F CB 0.493 39.388 39.000 -0.176 0.000 1.325 120 F HN 0.834 nan 8.300 nan 0.000 0.453 121 C N 1.763 120.941 119.300 -0.202 0.000 2.369 121 C HA 0.816 5.276 4.460 -0.000 0.000 0.358 121 C C 0.088 174.911 174.990 -0.277 0.000 1.274 121 C CA 0.531 59.291 59.018 -0.431 0.000 1.935 121 C CB -0.128 27.070 27.740 -0.903 0.000 2.431 121 C HN 1.029 nan 8.230 nan 0.000 0.545 122 T N 2.668 117.075 114.554 -0.245 0.000 2.812 122 T HA 0.369 4.719 4.350 -0.000 0.000 0.294 122 T C -1.464 172.958 174.700 -0.464 0.000 1.159 122 T CA -0.369 61.530 62.100 -0.336 0.000 1.008 122 T CB 1.576 70.319 68.868 -0.209 0.000 1.289 122 T HN 0.803 nan 8.240 nan 0.000 0.514 123 D N 0.758 120.636 120.400 -0.870 0.000 2.256 123 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 123 D C -0.944 175.171 176.300 -0.308 0.000 1.093 123 D CA -0.129 53.553 54.000 -0.530 0.000 0.882 123 D CB 0.850 41.273 40.800 -0.629 0.000 1.185 123 D HN 0.369 nan 8.370 nan 0.000 0.437 124 D N 2.199 122.490 120.400 -0.182 0.000 2.586 124 D HA 0.136 4.776 4.640 -0.000 0.000 0.254 124 D C -1.022 175.293 176.300 0.025 0.000 1.248 124 D CA -0.496 53.449 54.000 -0.092 0.000 0.843 124 D CB -0.569 40.191 40.800 -0.067 0.000 1.332 124 D HN 0.631 nan 8.370 nan 0.000 0.523 125 H N 0.260 119.286 119.070 -0.073 0.000 2.713 125 H HA 0.013 4.569 4.556 -0.000 0.000 0.311 125 H C 0.617 175.917 175.328 -0.047 0.000 1.175 125 H CA 1.556 57.584 56.048 -0.034 0.000 1.143 125 H CB -1.157 28.580 29.762 -0.041 0.000 1.434 125 H HN 0.725 nan 8.280 nan 0.000 0.418 126 G N -2.097 106.736 108.800 0.055 0.000 2.334 126 G HA2 0.130 4.090 3.960 -0.000 0.000 0.566 126 G HA3 0.130 4.090 3.960 -0.000 0.000 0.566 126 G C -3.107 171.826 174.900 0.056 0.000 1.413 126 G CA -0.853 44.337 45.100 0.149 0.000 0.993 126 G HN 0.190 nan 8.290 nan 0.000 0.642 127 P HA 0.421 nan 4.420 nan 0.000 0.267 127 P C -0.008 177.282 177.300 -0.016 0.000 1.205 127 P CA 0.523 63.709 63.100 0.143 0.000 0.765 127 P CB 1.652 33.495 31.700 0.238 0.000 0.828 128 T N 2.138 116.631 114.554 -0.103 0.000 2.681 128 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 128 T C -0.905 173.676 174.700 -0.198 0.000 1.157 128 T CA -0.750 61.267 62.100 -0.138 0.000 1.025 128 T CB 0.753 69.533 68.868 -0.147 0.000 1.441 128 T HN 0.137 nan 8.240 nan 0.000 0.504 129 I N 2.387 122.850 120.570 -0.180 0.000 2.297 129 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 129 I C 1.113 176.948 176.117 -0.470 0.000 1.033 129 I CA -0.500 60.631 61.300 -0.282 0.000 1.253 129 I CB 0.960 38.884 38.000 -0.127 0.000 1.396 129 I HN 0.670 nan 8.210 nan 0.000 0.476 130 G N 5.402 113.676 108.800 -0.876 0.000 2.476 130 G HA2 0.591 4.551 3.960 -0.000 0.000 0.286 130 G HA3 0.591 4.551 3.960 -0.000 0.000 0.286 130 G C -0.771 173.362 174.900 -1.278 0.000 1.177 130 G CA -0.278 44.048 45.100 -1.290 0.000 0.870 130 G HN 0.360 nan 8.290 nan 0.000 0.528 131 V N 0.451 119.909 119.914 -0.761 0.000 2.623 131 V HA 0.824 4.944 4.120 -0.000 0.000 0.304 131 V C 0.511 176.571 176.094 -0.058 0.000 1.054 131 V CA -0.082 62.042 62.300 -0.294 0.000 0.882 131 V CB 1.444 33.198 31.823 -0.116 0.000 1.002 131 V HN 1.191 nan 8.190 nan 0.000 0.424 135 K N 0.951 121.144 120.400 -0.346 0.000 2.334 135 K HA 0.135 4.454 4.320 -0.000 0.000 0.195 135 K C 0.478 177.026 176.600 -0.087 0.000 1.045 135 K CA 0.931 57.138 56.287 -0.134 0.000 1.004 135 K CB 0.329 32.777 32.500 -0.086 0.000 0.837 135 K HN 0.677 nan 8.250 nan 0.000 0.510 136 D N -1.578 118.624 120.400 -0.329 0.000 2.516 136 D HA -0.016 4.624 4.640 -0.000 0.000 0.241 136 D C 0.048 176.137 176.300 -0.352 0.000 1.246 136 D CA -0.474 53.426 54.000 -0.166 0.000 0.808 136 D CB -0.328 40.417 40.800 -0.093 0.000 1.147 136 D HN 0.003 nan 8.370 nan 0.000 0.527 137 F N 0.626 120.117 119.950 -0.765 0.000 3.100 137 F HA -0.276 4.250 4.527 -0.000 0.000 0.284 137 F C 1.330 176.554 175.800 -0.959 0.000 0.875 137 F CA 1.005 58.351 58.000 -1.090 0.000 1.039 137 F CB -1.828 36.595 39.000 -0.962 0.000 1.111 137 F HN 0.114 nan 8.300 nan 0.000 0.575 138 K N -1.737 118.266 120.400 -0.663 0.000 2.362 138 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 138 K C 0.664 177.069 176.600 -0.324 0.000 1.198 138 K CA 0.866 56.948 56.287 -0.342 0.000 0.908 138 K CB 0.564 32.952 32.500 -0.188 0.000 1.236 138 K HN 0.047 nan 8.250 nan 0.000 0.487 139 T N 1.580 115.851 114.554 -0.473 0.000 2.771 139 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 139 T C -1.032 173.322 174.700 -0.577 0.000 0.982 139 T CA -0.368 61.533 62.100 -0.331 0.000 0.978 139 T CB 0.537 69.280 68.868 -0.208 0.000 0.930 139 T HN -0.104 nan 8.240 nan 0.000 0.447 140 F N 2.385 122.126 119.950 -0.348 0.000 2.403 140 F HA 0.500 5.027 4.527 -0.000 0.000 0.355 140 F C -0.076 175.671 175.800 -0.088 0.000 1.119 140 F CA -0.977 56.750 58.000 -0.456 0.000 1.007 140 F CB 1.330 39.640 39.000 -1.150 0.000 1.194 140 F HN 0.190 nan 8.300 nan 0.000 0.443 141 V N 4.379 124.437 119.914 0.241 0.000 2.398 141 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 141 V C -0.049 176.338 176.094 0.487 0.000 1.026 141 V CA -0.898 61.591 62.300 0.315 0.000 0.868 141 V CB 1.640 33.547 31.823 0.140 0.000 0.982 141 V HN 0.648 nan 8.190 nan 0.000 0.443 142 R N 4.593 125.384 120.500 0.485 0.000 2.294 142 R HA 0.617 4.957 4.340 -0.000 0.000 0.319 142 R C -0.781 175.695 176.300 0.295 0.000 0.984 142 R CA -0.559 55.706 56.100 0.275 0.000 0.861 142 R CB 0.869 31.132 30.300 -0.060 0.000 1.104 142 R HN 0.679 nan 8.270 nan 0.000 0.451 143 L N 4.960 126.294 121.223 0.185 0.000 2.469 143 L HA 0.462 4.801 4.340 -0.000 0.000 0.253 143 L C -1.835 175.166 176.870 0.218 0.000 1.143 143 L CA -2.363 52.587 54.840 0.183 0.000 0.804 143 L CB 0.706 42.830 42.059 0.109 0.000 1.214 143 L HN 0.500 nan 8.230 nan 0.000 0.476 144 P HA 0.017 nan 4.420 nan 0.000 0.267 144 P C -1.087 176.219 177.300 0.010 0.000 1.200 144 P CA -0.225 62.959 63.100 0.139 0.000 0.772 144 P CB 0.153 31.869 31.700 0.025 0.000 0.855 145 N N 1.117 119.793 118.700 -0.041 0.000 2.374 145 N HA 0.013 4.753 4.740 -0.000 0.000 0.241 145 N C 1.392 176.804 175.510 -0.163 0.000 1.262 145 N CA 0.121 53.072 53.050 -0.165 0.000 0.880 145 N CB 0.123 38.507 38.487 -0.172 0.000 1.105 145 N HN 0.402 nan 8.380 nan 0.000 0.438 146 A N 1.390 124.031 122.820 -0.298 0.000 1.968 146 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 146 A C -0.180 176.964 177.584 -0.733 0.000 1.169 146 A CA 1.263 52.933 52.037 -0.611 0.000 0.638 146 A CB -0.209 18.041 19.000 -1.250 0.000 0.812 146 A HN 0.670 nan 8.150 nan 0.000 0.446 147 Y N -2.421 117.761 120.300 -0.198 0.000 2.615 147 Y HA 0.458 5.008 4.550 -0.000 0.000 0.341 147 Y C 0.204 176.012 175.900 -0.154 0.000 1.089 147 Y CA -1.290 56.712 58.100 -0.162 0.000 1.049 147 Y CB 1.365 39.695 38.460 -0.216 0.000 1.296 147 Y HN 0.117 nan 8.280 nan 0.000 0.470 148 V N -0.474 119.464 119.914 0.040 0.000 3.237 148 V HA 0.400 4.519 4.120 -0.000 0.000 0.305 148 V C -2.581 173.421 176.094 -0.153 0.000 1.096 148 V CA -1.899 60.357 62.300 -0.073 0.000 1.130 148 V CB 0.007 31.780 31.823 -0.083 0.000 1.048 148 V HN 0.527 nan 8.190 nan 0.000 0.484 149 P HA 0.290 nan 4.420 nan 0.000 0.271 149 P C -1.057 175.942 177.300 -0.501 0.000 1.233 149 P CA 0.130 62.889 63.100 -0.569 0.000 0.789 149 P CB 0.107 31.117 31.700 -1.150 0.000 0.951 150 F N 1.080 121.007 119.950 -0.038 0.000 2.426 150 F HA 0.494 5.021 4.527 -0.000 0.000 0.348 150 F C 0.684 176.439 175.800 -0.075 0.000 1.124 150 F CA -0.170 57.812 58.000 -0.029 0.000 1.008 150 F CB 1.042 40.046 39.000 0.007 0.000 1.139 150 F HN 0.147 nan 8.300 nan 0.000 0.452 151 N N 3.193 121.900 118.700 0.012 0.000 2.484 151 N HA 0.588 5.328 4.740 -0.000 0.000 0.269 151 N C -1.328 174.147 175.510 -0.059 0.000 1.237 151 N CA -0.668 52.324 53.050 -0.097 0.000 0.838 151 N CB 2.968 41.272 38.487 -0.304 0.000 1.593 151 N HN 0.822 nan 8.380 nan 0.000 0.485 152 R N 0.000 120.473 120.500 -0.046 0.000 2.829 152 R HA 0.415 4.755 4.340 -0.000 0.000 0.267 152 R C -0.855 175.471 176.300 0.042 0.000 1.051 152 R CA -0.514 55.589 56.100 0.006 0.000 0.927 152 R CB 0.350 30.705 30.300 0.092 0.000 1.292 152 R HN 0.597 nan 8.270 nan 0.000 0.445 153 N N -0.949 117.824 118.700 0.121 0.000 2.725 153 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 153 N C -0.354 175.193 175.510 0.062 0.000 1.031 153 N CA 0.687 53.837 53.050 0.166 0.000 0.720 153 N CB -0.974 37.659 38.487 0.243 0.000 0.930 153 N HN 0.763 nan 8.380 nan 0.000 0.543 154 G N 0.102 108.907 108.800 0.008 0.000 2.364 154 G HA2 0.466 4.426 3.960 -0.000 0.000 0.267 154 G HA3 0.466 4.426 3.960 -0.000 0.000 0.267 154 G C -0.354 174.551 174.900 0.007 0.000 1.233 154 G CA -0.152 44.931 45.100 -0.028 0.000 0.885 154 G HN 0.222 nan 8.290 nan 0.000 0.490 155 V N 4.503 124.423 119.914 0.009 0.000 2.777 155 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 155 V C -0.380 175.728 176.094 0.024 0.000 1.112 155 V CA -0.896 61.426 62.300 0.036 0.000 0.917 155 V CB 1.768 33.622 31.823 0.051 0.000 1.018 155 V HN 0.675 nan 8.190 nan 0.000 0.426 156 L N 5.876 127.135 121.223 0.061 0.000 2.371 156 L HA 0.463 4.803 4.340 -0.000 0.000 0.272 156 L C -0.305 176.598 176.870 0.054 0.000 1.124 156 L CA -0.145 54.756 54.840 0.102 0.000 0.816 156 L CB 0.761 42.879 42.059 0.098 0.000 1.129 156 L HN 0.530 nan 8.230 nan 0.000 0.448 157 F N 3.412 123.332 119.950 -0.049 0.000 2.563 157 F HA 0.105 4.631 4.527 -0.000 0.000 0.363 157 F C -1.022 174.739 175.800 -0.065 0.000 1.123 157 F CA -1.171 56.738 58.000 -0.152 0.000 1.307 157 F CB 0.146 38.916 39.000 -0.384 0.000 1.115 157 F HN 0.405 nan 8.300 nan 0.000 0.592 158 P HA -0.053 nan 4.420 nan 0.000 0.242 158 P C -0.655 176.740 177.300 0.158 0.000 1.197 158 P CA 0.810 63.929 63.100 0.031 0.000 0.765 158 P CB 0.092 31.805 31.700 0.021 0.000 0.936 159 R N -2.242 118.391 120.500 0.222 0.000 2.733 159 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 159 R C -0.960 175.384 176.300 0.074 0.000 1.029 159 R CA -1.161 55.031 56.100 0.154 0.000 0.888 159 R CB 0.831 31.234 30.300 0.172 0.000 1.251 159 R HN -0.353 nan 8.270 nan 0.000 0.464 160 K N 0.767 121.132 120.400 -0.059 0.000 2.355 160 K HA 0.284 4.604 4.320 -0.000 0.000 0.270 160 K C -0.419 176.127 176.600 -0.090 0.000 1.003 160 K CA 0.076 56.249 56.287 -0.191 0.000 0.957 160 K CB 0.529 32.826 32.500 -0.338 0.000 0.939 160 K HN 0.343 nan 8.250 nan 0.000 0.482 161 I N 3.076 123.568 120.570 -0.131 0.000 2.418 161 I HA 0.107 4.277 4.170 -0.000 0.000 0.287 161 I C -0.319 175.734 176.117 -0.107 0.000 1.008 161 I CA -0.699 60.547 61.300 -0.090 0.000 1.104 161 I CB 1.454 39.359 38.000 -0.158 0.000 1.264 161 I HN 0.678 nan 8.210 nan 0.000 0.438 162 N N 4.987 123.643 118.700 -0.074 0.000 2.727 162 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 162 N C 0.953 176.402 175.510 -0.102 0.000 1.048 162 N CA 1.224 54.229 53.050 -0.075 0.000 0.714 162 N CB -0.982 37.467 38.487 -0.064 0.000 0.959 162 N HN 1.199 nan 8.380 nan 0.000 0.544 163 G N -1.621 107.102 108.800 -0.128 0.000 2.168 163 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.263 163 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.263 163 G C -0.018 174.742 174.900 -0.234 0.000 0.977 163 G CA 0.961 45.961 45.100 -0.167 0.000 0.659 163 G HN 0.413 nan 8.290 nan 0.000 0.533 164 K N -0.220 120.041 120.400 -0.231 0.000 2.207 164 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 164 K C -0.222 176.207 176.600 -0.285 0.000 0.941 164 K CA -0.875 55.270 56.287 -0.236 0.000 0.825 164 K CB 1.242 33.661 32.500 -0.135 0.000 1.119 164 K HN 0.169 nan 8.250 nan 0.000 0.430 165 Y N 0.337 120.567 120.300 -0.117 0.000 2.397 165 Y HA 0.195 4.745 4.550 -0.000 0.000 0.335 165 Y C 0.924 176.878 175.900 0.090 0.000 1.213 165 Y CA -0.261 57.814 58.100 -0.042 0.000 1.391 165 Y CB 0.597 39.012 38.460 -0.074 0.000 1.293 165 Y HN 0.124 nan 8.280 nan 0.000 0.557 169 N N 0.165 118.874 118.700 0.014 0.000 3.204 169 N HA 0.739 5.479 4.740 -0.000 0.000 0.285 169 N C -1.241 174.243 175.510 -0.043 0.000 1.536 169 N CA -1.077 51.918 53.050 -0.091 0.000 0.832 169 N CB 1.711 39.994 38.487 -0.340 0.000 1.645 169 N HN 0.382 nan 8.380 nan 0.000 0.586 170 R N 0.108 120.552 120.500 -0.094 0.000 2.984 170 R HA 0.403 4.743 4.340 -0.000 0.000 0.252 170 R C -3.034 173.248 176.300 -0.031 0.000 1.842 170 R CA -1.627 54.474 56.100 0.003 0.000 1.389 170 R CB 0.570 30.902 30.300 0.053 0.000 1.454 170 R HN 0.618 nan 8.270 nan 0.000 0.578 171 P HA 0.038 nan 4.420 nan 0.000 0.261 171 P C -0.484 176.898 177.300 0.137 0.000 1.173 171 P CA 0.705 63.756 63.100 -0.082 0.000 0.760 171 P CB 0.807 32.383 31.700 -0.206 0.000 0.783 172 S N 1.202 117.006 115.700 0.172 0.000 2.851 172 S HA 0.472 4.942 4.470 -0.000 0.000 0.313 172 S C -0.742 173.984 174.600 0.211 0.000 1.163 172 S CA -0.546 57.750 58.200 0.160 0.000 0.850 172 S CB 1.076 64.315 63.200 0.065 0.000 1.245 172 S HN 0.335 nan 8.310 nan 0.000 0.558 173 D N 0.286 120.663 120.400 -0.039 0.000 2.487 173 D HA 0.427 5.067 4.640 -0.000 0.000 0.262 173 D C 0.689 176.745 176.300 -0.407 0.000 1.130 173 D CA -0.413 53.474 54.000 -0.189 0.000 1.038 173 D CB 0.654 41.291 40.800 -0.272 0.000 1.142 173 D HN 0.379 nan 8.370 nan 0.000 0.575 174 N N -1.017 117.259 118.700 -0.707 0.000 2.354 174 N HA 0.063 4.802 4.740 -0.000 0.000 0.179 174 N C 0.654 176.035 175.510 -0.215 0.000 1.021 174 N CA 0.739 53.472 53.050 -0.527 0.000 0.887 174 N CB 0.151 38.308 38.487 -0.549 0.000 0.974 174 N HN 0.364 nan 8.380 nan 0.000 0.437 175 G N -1.572 107.088 108.800 -0.234 0.000 2.940 175 G HA2 0.143 4.102 3.960 -0.000 0.000 0.164 175 G HA3 0.143 4.102 3.960 -0.000 0.000 0.164 175 G C -0.760 173.955 174.900 -0.310 0.000 1.326 175 G CA -0.459 44.479 45.100 -0.270 0.000 1.020 175 G HN 0.359 nan 8.290 nan 0.000 0.586 176 H N 1.507 120.551 119.070 -0.044 0.000 3.198 176 H HA 0.178 4.734 4.556 -0.000 0.000 0.255 176 H C 0.241 175.497 175.328 -0.120 0.000 1.729 176 H CA 0.071 56.093 56.048 -0.044 0.000 1.495 176 H CB -1.261 28.535 29.762 0.057 0.000 1.807 176 H HN 0.173 nan 8.280 nan 0.000 0.554 177 T N 5.066 119.515 114.554 -0.176 0.000 2.800 177 T HA -0.022 4.328 4.350 -0.000 0.000 0.283 177 T C -1.573 172.881 174.700 -0.410 0.000 0.999 177 T CA -0.675 61.158 62.100 -0.446 0.000 1.176 177 T CB 0.613 69.121 68.868 -0.600 0.000 0.973 177 T HN 0.435 nan 8.240 nan 0.000 0.519 178 P HA 0.283 nan 4.420 nan 0.000 0.243 178 P C -0.584 176.735 177.300 0.031 0.000 1.672 178 P CA -0.209 62.857 63.100 -0.056 0.000 1.000 178 P CB -0.545 31.218 31.700 0.105 0.000 1.562 179 F N -3.986 115.978 119.950 0.022 0.000 2.858 179 F HA 0.768 5.294 4.527 -0.000 0.000 0.319 179 F C -1.016 174.800 175.800 0.027 0.000 1.166 179 F CA -1.318 56.695 58.000 0.021 0.000 0.899 179 F CB 0.424 39.438 39.000 0.024 0.000 1.332 179 F HN 0.013 nan 8.300 nan 0.000 0.461 180 G N 1.123 110.154 108.800 0.386 0.000 2.146 180 G HA2 0.422 4.382 3.960 -0.000 0.000 0.261 180 G HA3 0.422 4.382 3.960 -0.000 0.000 0.261 180 G C -2.684 172.336 174.900 0.201 0.000 1.745 180 G CA -0.996 44.281 45.100 0.296 0.000 0.905 180 G HN 0.752 nan 8.290 nan 0.000 0.746 181 D N 1.182 121.737 120.400 0.258 0.000 2.269 181 D HA 0.526 5.166 4.640 -0.000 0.000 0.244 181 D C 0.343 176.734 176.300 0.152 0.000 0.992 181 D CA -0.390 53.723 54.000 0.189 0.000 0.894 181 D CB 2.382 43.410 40.800 0.379 0.000 1.248 181 D HN 0.370 nan 8.370 nan 0.000 0.468 182 I N 1.537 122.058 120.570 -0.082 0.000 2.416 182 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 182 I C -0.168 175.864 176.117 -0.141 0.000 1.051 182 I CA -0.080 61.169 61.300 -0.085 0.000 1.375 182 I CB 0.257 38.131 38.000 -0.209 0.000 1.407 182 I HN 0.069 nan 8.210 nan 0.000 0.516 183 F N 6.155 126.037 119.950 -0.113 0.000 2.594 183 F HA 0.663 5.190 4.527 -0.000 0.000 0.335 183 F C -0.203 175.594 175.800 -0.005 0.000 1.058 183 F CA -0.739 57.232 58.000 -0.048 0.000 0.981 183 F CB 1.679 40.678 39.000 -0.002 0.000 1.289 183 F HN 0.147 nan 8.300 nan 0.000 0.490 184 L N -0.965 120.416 121.223 0.263 0.000 2.333 184 L HA 0.934 5.274 4.340 -0.000 0.000 0.263 184 L C -0.828 176.245 176.870 0.338 0.000 1.014 184 L CA -0.797 54.191 54.840 0.246 0.000 0.820 184 L CB 1.793 43.954 42.059 0.169 0.000 1.352 184 L HN 0.370 nan 8.230 nan 0.000 0.421 185 S N -0.673 115.237 115.700 0.351 0.000 2.595 185 S HA 0.759 5.229 4.470 -0.000 0.000 0.281 185 S C -1.257 173.611 174.600 0.446 0.000 1.117 185 S CA -0.814 57.655 58.200 0.449 0.000 0.873 185 S CB 1.907 65.527 63.200 0.700 0.000 1.108 185 S HN 0.871 nan 8.310 nan 0.000 0.477 186 E N -0.364 120.045 120.200 0.348 0.000 2.299 186 E HA 0.781 5.131 4.350 -0.000 0.000 0.265 186 E C -1.153 175.478 176.600 0.051 0.000 0.911 186 E CA -0.848 55.695 56.400 0.237 0.000 0.789 186 E CB 1.986 31.711 29.700 0.042 0.000 1.246 186 E HN 0.378 nan 8.360 nan 0.000 0.427 187 S N 1.295 116.847 115.700 -0.247 0.000 2.546 187 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 187 S C -2.293 172.148 174.600 -0.264 0.000 1.140 187 S CA -1.427 56.416 58.200 -0.595 0.000 0.920 187 S CB 1.823 63.957 63.200 -1.777 0.000 1.083 187 S HN 0.547 nan 8.310 nan 0.000 0.476 188 P HA 0.141 nan 4.420 nan 0.000 0.231 188 P C -0.216 177.100 177.300 0.027 0.000 1.168 188 P CA 0.831 63.876 63.100 -0.092 0.000 0.779 188 P CB -0.154 31.485 31.700 -0.101 0.000 0.844 192 H N 0.611 119.398 119.070 -0.471 0.000 2.488 192 H HA 0.407 4.963 4.556 -0.000 0.000 0.322 192 H C -1.543 173.447 175.328 -0.564 0.000 1.078 192 H CA -0.004 55.841 56.048 -0.339 0.000 1.260 192 H CB 0.538 30.176 29.762 -0.206 0.000 1.425 192 H HN 0.055 nan 8.280 nan 0.000 0.471 193 W N 2.117 123.419 121.300 0.002 0.000 2.632 193 W HA 0.636 5.296 4.660 -0.000 0.000 0.328 193 W C 0.348 176.859 176.519 -0.013 0.000 1.044 193 W CA -0.559 56.775 57.345 -0.018 0.000 1.225 193 W CB 2.063 31.465 29.460 -0.097 0.000 1.396 193 W HN 0.837 nan 8.180 nan 0.000 0.499 194 G N 0.831 109.628 108.800 -0.006 0.000 2.561 194 G HA2 0.232 4.192 3.960 -0.000 0.000 0.310 194 G HA3 0.232 4.192 3.960 -0.000 0.000 0.310 194 G C -0.489 174.135 174.900 -0.460 0.000 1.292 194 G CA -0.996 43.882 45.100 -0.370 0.000 0.811 194 G HN 0.390 nan 8.290 nan 0.000 0.482 195 N N 1.130 119.631 118.700 -0.333 0.000 2.686 195 N HA -0.135 4.605 4.740 -0.000 0.000 0.261 195 N C -0.195 175.259 175.510 -0.093 0.000 1.001 195 N CA 0.981 53.941 53.050 -0.151 0.000 0.764 195 N CB -1.001 37.447 38.487 -0.066 0.000 0.898 195 N HN 0.613 nan 8.380 nan 0.000 0.544 196 H N 0.629 119.811 119.070 0.187 0.000 2.707 196 H HA 0.343 4.899 4.556 -0.000 0.000 0.359 196 H C 0.908 176.394 175.328 0.264 0.000 1.113 196 H CA 0.336 56.537 56.048 0.256 0.000 1.422 196 H CB 1.028 30.955 29.762 0.275 0.000 1.443 196 H HN 0.171 nan 8.280 nan 0.000 0.591 197 R N 1.253 121.989 120.500 0.393 0.000 2.604 197 R HA 0.145 4.485 4.340 -0.000 0.000 0.281 197 R C -0.846 175.451 176.300 -0.006 0.000 1.020 197 R CA -0.895 55.331 56.100 0.210 0.000 0.899 197 R CB 2.032 32.390 30.300 0.097 0.000 1.205 197 R HN 0.439 nan 8.270 nan 0.000 0.450 198 F N 2.942 122.569 119.950 -0.538 0.000 2.572 198 F HA 0.023 4.550 4.527 -0.000 0.000 0.370 198 F C 0.340 175.870 175.800 -0.449 0.000 1.103 198 F CA 0.394 57.779 58.000 -1.025 0.000 1.286 198 F CB 0.681 39.195 39.000 -0.811 0.000 1.105 198 F HN 0.250 nan 8.300 nan 0.000 0.583 199 V N 5.177 124.442 119.914 -1.082 0.000 2.840 199 V HA 0.221 4.340 4.120 -0.000 0.000 0.234 199 V C -0.521 174.972 176.094 -1.002 0.000 1.159 199 V CA 0.040 61.909 62.300 -0.719 0.000 1.194 199 V CB 0.209 31.807 31.823 -0.374 0.000 0.971 199 V HN 0.614 nan 8.190 nan 0.000 0.494 200 L N 0.076 120.584 121.223 -1.193 0.000 2.464 200 L HA 0.837 5.177 4.340 -0.000 0.000 0.266 200 L C -0.274 176.164 176.870 -0.719 0.000 0.965 200 L CA 0.092 54.455 54.840 -0.794 0.000 0.833 200 L CB 1.341 43.066 42.059 -0.557 0.000 1.296 200 L HN 0.200 nan 8.230 nan 0.000 0.405 201 G N 2.625 111.267 108.800 -0.264 0.000 2.644 201 G HA2 0.612 4.572 3.960 -0.000 0.000 0.307 201 G HA3 0.612 4.572 3.960 -0.000 0.000 0.307 201 G C -1.019 173.869 174.900 -0.020 0.000 1.250 201 G CA -1.019 44.115 45.100 0.057 0.000 0.996 201 G HN 0.821 nan 8.290 nan 0.000 0.489 202 R N -0.801 119.708 120.500 0.014 0.000 2.698 202 R HA 0.378 4.718 4.340 -0.000 0.000 0.266 202 R C 0.194 176.485 176.300 -0.015 0.000 1.026 202 R CA -0.035 56.046 56.100 -0.031 0.000 1.102 202 R CB 0.541 30.843 30.300 0.003 0.000 0.978 202 R HN 0.312 nan 8.270 nan 0.000 0.436 203 S N 0.627 116.295 115.700 -0.053 0.000 2.585 203 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 203 S C 0.835 175.463 174.600 0.047 0.000 1.241 203 S CA -0.438 57.766 58.200 0.007 0.000 1.041 203 S CB 1.686 64.882 63.200 -0.006 0.000 0.987 203 S HN 0.710 nan 8.310 nan 0.000 0.512 204 S N 2.452 118.212 115.700 0.101 0.000 2.421 204 S HA 0.001 4.471 4.470 -0.000 0.000 0.224 204 S C 1.433 176.170 174.600 0.227 0.000 1.035 204 S CA 0.462 58.735 58.200 0.122 0.000 0.953 204 S CB -0.552 62.718 63.200 0.116 0.000 0.810 204 S HN 0.832 nan 8.310 nan 0.000 0.497 205 Y N 2.456 122.835 120.300 0.131 0.000 2.243 205 Y HA 0.271 4.821 4.550 -0.000 0.000 0.293 205 Y C 0.213 176.257 175.900 0.240 0.000 1.124 205 Y CA 0.936 59.139 58.100 0.172 0.000 1.159 205 Y CB -0.047 38.464 38.460 0.084 0.000 1.008 205 Y HN 0.187 nan 8.280 nan 0.000 0.527 206 N N 0.705 119.522 118.700 0.195 0.000 2.469 206 N HA -0.038 4.702 4.740 -0.000 0.000 0.239 206 N C 0.050 175.680 175.510 0.200 0.000 1.053 206 N CA -0.185 52.952 53.050 0.144 0.000 0.937 206 N CB 0.144 38.716 38.487 0.142 0.000 1.163 206 N HN 0.382 nan 8.380 nan 0.000 0.509 207 W N 1.805 123.103 121.300 -0.003 0.000 2.350 207 W HA -0.089 4.571 4.660 -0.000 0.000 0.289 207 W C 2.079 178.661 176.519 0.106 0.000 1.215 207 W CA 0.026 57.392 57.345 0.034 0.000 1.236 207 W CB -0.701 28.793 29.460 0.056 0.000 1.130 207 W HN 0.699 nan 8.180 nan 0.000 0.541 208 W N 2.269 123.778 121.300 0.348 0.000 2.468 208 W HA -0.102 4.558 4.660 -0.000 0.000 0.262 208 W C 0.112 176.776 176.519 0.242 0.000 1.241 208 W CA 1.509 59.036 57.345 0.304 0.000 1.232 208 W CB -1.085 28.621 29.460 0.410 0.000 1.124 208 W HN 0.245 nan 8.180 nan 0.000 0.597 209 E N 0.834 120.733 120.200 -0.502 0.000 3.428 209 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 209 E C 0.757 177.202 176.600 -0.259 0.000 0.980 209 E CA -0.183 55.870 56.400 -0.578 0.000 1.305 209 E CB -0.846 28.104 29.700 -1.249 0.000 1.105 209 E HN 0.074 nan 8.360 nan 0.000 0.455 210 N N 0.558 119.191 118.700 -0.111 0.000 2.353 210 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 210 N C 1.191 176.678 175.510 -0.037 0.000 1.098 210 N CA -0.003 53.010 53.050 -0.062 0.000 0.872 210 N CB 0.328 38.778 38.487 -0.063 0.000 0.970 210 N HN 0.330 nan 8.380 nan 0.000 0.467 211 L N -0.096 121.114 121.223 -0.022 0.000 2.265 211 L HA 0.306 4.646 4.340 -0.000 0.000 0.195 211 L C 0.301 177.177 176.870 0.011 0.000 1.083 211 L CA 0.919 55.769 54.840 0.016 0.000 0.798 211 L CB -0.012 42.083 42.059 0.060 0.000 0.989 211 L HN 0.282 nan 8.230 nan 0.000 0.472 212 K N -0.848 119.531 120.400 -0.036 0.000 2.615 212 K HA 0.497 4.817 4.320 -0.000 0.000 0.291 212 K C -1.311 175.263 176.600 -0.044 0.000 1.017 212 K CA -0.749 55.525 56.287 -0.022 0.000 0.882 212 K CB 1.695 34.175 32.500 -0.033 0.000 1.522 212 K HN 0.145 nan 8.250 nan 0.000 0.412 213 I N -3.409 117.133 120.570 -0.047 0.000 3.191 213 I HA 0.883 5.053 4.170 -0.000 0.000 0.313 213 I C -0.748 175.237 176.117 -0.220 0.000 1.193 213 I CA -1.028 60.202 61.300 -0.117 0.000 0.968 213 I CB 2.546 40.465 38.000 -0.136 0.000 1.262 213 I HN 0.824 nan 8.210 nan 0.000 0.456 214 G N 1.277 109.754 108.800 -0.539 0.000 2.732 214 G HA2 0.674 4.634 3.960 -0.000 0.000 0.296 214 G HA3 0.674 4.634 3.960 -0.000 0.000 0.296 214 G C -1.333 173.364 174.900 -0.338 0.000 1.448 214 G CA -0.400 44.460 45.100 -0.401 0.000 0.911 214 G HN 1.004 nan 8.290 nan 0.000 0.528 215 A N -0.009 122.765 122.820 -0.077 0.000 2.445 215 A HA 0.725 5.045 4.320 -0.000 0.000 0.242 215 A C 1.195 178.790 177.584 0.018 0.000 1.075 215 A CA 0.980 53.012 52.037 -0.008 0.000 0.777 215 A CB 0.621 19.615 19.000 -0.011 0.000 1.013 215 A HN 1.726 nan 8.150 nan 0.000 0.493 216 G N 0.839 109.635 108.800 -0.007 0.000 3.157 216 G HA2 0.539 4.498 3.960 -0.000 0.000 0.206 216 G HA3 0.539 4.498 3.960 -0.000 0.000 0.206 216 G C -2.512 172.370 174.900 -0.030 0.000 1.903 216 G CA -0.669 44.390 45.100 -0.069 0.000 0.771 216 G HN 0.573 nan 8.290 nan 0.000 0.750 217 P HA 0.168 nan 4.420 nan 0.000 0.269 217 P C -0.756 176.513 177.300 -0.051 0.000 1.217 217 P CA -0.325 62.727 63.100 -0.079 0.000 0.783 217 P CB 0.035 31.636 31.700 -0.165 0.000 0.898 218 Y N 1.182 121.493 120.300 0.019 0.000 2.578 218 Y HA 0.283 4.833 4.550 -0.000 0.000 0.339 218 Y C -2.221 173.656 175.900 -0.038 0.000 1.231 218 Y CA -3.068 55.010 58.100 -0.038 0.000 1.461 218 Y CB -1.481 36.993 38.460 0.023 0.000 1.323 218 Y HN 0.269 nan 8.280 nan 0.000 0.590 219 P HA 0.149 nan 4.420 nan 0.000 0.267 219 P C -0.608 176.976 177.300 0.474 0.000 1.205 219 P CA 0.289 63.434 63.100 0.075 0.000 0.765 219 P CB 0.811 32.285 31.700 -0.376 0.000 0.828 220 I N 2.248 123.062 120.570 0.406 0.000 2.331 220 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 220 I C 1.158 177.528 176.117 0.421 0.000 0.998 220 I CA -0.591 60.957 61.300 0.413 0.000 1.267 220 I CB 0.841 38.967 38.000 0.210 0.000 1.386 220 I HN 0.329 nan 8.210 nan 0.000 0.476 221 E N 5.827 126.219 120.200 0.320 0.000 2.257 221 E HA 0.194 4.544 4.350 -0.000 0.000 0.278 221 E C -0.474 176.181 176.600 0.091 0.000 1.049 221 E CA -0.194 56.078 56.400 -0.214 0.000 0.876 221 E CB 0.767 30.151 29.700 -0.526 0.000 1.035 221 E HN 0.698 nan 8.360 nan 0.000 0.419 222 T N 0.208 114.770 114.554 0.014 0.000 2.907 222 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 222 T C 0.968 175.746 174.700 0.129 0.000 1.066 222 T CA -0.205 61.991 62.100 0.160 0.000 1.012 222 T CB 1.374 70.317 68.868 0.126 0.000 1.184 222 T HN 0.319 nan 8.240 nan 0.000 0.522 223 S N -0.308 115.506 115.700 0.189 0.000 2.515 223 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 223 S C 1.078 175.729 174.600 0.086 0.000 0.987 223 S CA 0.237 58.527 58.200 0.150 0.000 0.936 223 S CB -0.392 62.896 63.200 0.147 0.000 0.766 223 S HN 0.719 nan 8.310 nan 0.000 0.528 224 E N 1.325 121.579 120.200 0.090 0.000 2.479 224 E HA 0.373 4.723 4.350 -0.000 0.000 0.193 224 E C 1.060 177.736 176.600 0.127 0.000 1.049 224 E CA 0.493 56.959 56.400 0.110 0.000 0.870 224 E CB 0.442 30.207 29.700 0.110 0.000 0.944 224 E HN 0.668 nan 8.360 nan 0.000 0.492 225 G N 0.528 109.362 108.800 0.056 0.000 2.343 225 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.465 225 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.465 225 G C -1.718 173.193 174.900 0.018 0.000 1.282 225 G CA -0.975 44.154 45.100 0.048 0.000 0.996 225 G HN 0.098 nan 8.290 nan 0.000 0.521 226 W N -0.098 121.322 121.300 0.201 0.000 2.356 226 W HA 0.534 5.194 4.660 -0.000 0.000 0.311 226 W C 0.608 177.239 176.519 0.187 0.000 1.328 226 W CA -0.374 57.104 57.345 0.222 0.000 1.251 226 W CB 1.140 30.790 29.460 0.317 0.000 1.280 226 W HN 0.461 nan 8.180 nan 0.000 0.524 227 L N 6.414 127.866 121.223 0.381 0.000 2.283 227 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 227 L C -0.784 176.234 176.870 0.246 0.000 1.073 227 L CA -0.451 54.559 54.840 0.283 0.000 0.822 227 L CB 0.014 42.203 42.059 0.216 0.000 1.186 227 L HN 0.358 nan 8.230 nan 0.000 0.436 228 L N 6.957 128.324 121.223 0.240 0.000 2.294 228 L HA 0.530 4.870 4.340 -0.000 0.000 0.283 228 L C -0.602 176.408 176.870 0.234 0.000 1.015 228 L CA -0.016 54.935 54.840 0.185 0.000 0.831 228 L CB 0.842 43.000 42.059 0.165 0.000 1.217 228 L HN 0.523 nan 8.230 nan 0.000 0.420 229 I N 6.498 127.146 120.570 0.130 0.000 2.352 229 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 229 I C -0.728 175.443 176.117 0.091 0.000 1.036 229 I CA -0.324 61.023 61.300 0.080 0.000 1.336 229 I CB 0.381 38.354 38.000 -0.045 0.000 1.407 229 I HN 0.623 nan 8.210 nan 0.000 0.497 230 Y N 5.459 125.814 120.300 0.090 0.000 2.545 230 Y HA 0.538 5.088 4.550 -0.000 0.000 0.348 230 Y C -0.427 175.566 175.900 0.154 0.000 1.002 230 Y CA -1.271 56.840 58.100 0.017 0.000 1.039 230 Y CB 0.855 39.301 38.460 -0.024 0.000 1.271 230 Y HN 0.546 nan 8.280 nan 0.000 0.467 231 H N 0.719 119.901 119.070 0.186 0.000 2.488 231 H HA 0.804 5.360 4.556 -0.000 0.000 0.347 231 H C -0.787 174.770 175.328 0.381 0.000 1.174 231 H CA -0.634 55.568 56.048 0.257 0.000 1.307 231 H CB 1.746 31.604 29.762 0.160 0.000 1.517 231 H HN 1.086 nan 8.280 nan 0.000 0.554 232 G N 0.441 109.561 108.800 0.534 0.000 2.638 232 G HA2 0.473 4.433 3.960 -0.000 0.000 0.302 232 G HA3 0.473 4.433 3.960 -0.000 0.000 0.302 232 G C -1.510 173.522 174.900 0.219 0.000 1.365 232 G CA -0.615 44.625 45.100 0.234 0.000 0.987 232 G HN 0.579 nan 8.290 nan 0.000 0.495 233 V N 0.403 120.312 119.914 -0.008 0.000 2.656 233 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 233 V C 0.059 176.165 176.094 0.021 0.000 1.051 233 V CA -0.696 61.537 62.300 -0.111 0.000 0.893 233 V CB 1.924 33.472 31.823 -0.459 0.000 0.999 233 V HN 0.820 nan 8.190 nan 0.000 0.426 234 T N 3.602 118.231 114.554 0.124 0.000 2.908 234 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 234 T C -1.369 173.439 174.700 0.179 0.000 1.034 234 T CA -0.433 61.751 62.100 0.140 0.000 1.010 234 T CB 1.397 70.382 68.868 0.194 0.000 1.068 234 T HN 0.530 nan 8.240 nan 0.000 0.481 235 L N 4.702 125.986 121.223 0.102 0.000 2.287 235 L HA 0.678 5.018 4.340 -0.000 0.000 0.287 235 L C 0.477 177.315 176.870 -0.052 0.000 1.022 235 L CA -0.053 54.788 54.840 0.001 0.000 0.814 235 L CB 1.198 43.229 42.059 -0.048 0.000 1.217 235 L HN 0.866 nan 8.230 nan 0.000 0.420 236 T N 0.270 114.785 114.554 -0.065 0.000 2.910 236 T HA 0.226 4.576 4.350 -0.000 0.000 0.279 236 T C 1.619 176.264 174.700 -0.092 0.000 0.989 236 T CA -0.086 61.987 62.100 -0.046 0.000 0.968 236 T CB 0.770 69.635 68.868 -0.004 0.000 1.135 236 T HN 0.891 nan 8.240 nan 0.000 0.562 237 C N 0.199 119.461 119.300 -0.064 0.000 2.419 237 C HA 0.083 4.543 4.460 -0.000 0.000 0.283 237 C C 1.639 176.575 174.990 -0.090 0.000 1.373 237 C CA 0.338 59.312 59.018 -0.074 0.000 1.781 237 C CB -1.774 25.938 27.740 -0.047 0.000 1.886 237 C HN 0.785 nan 8.230 nan 0.000 0.520 238 N N 1.444 120.094 118.700 -0.083 0.000 2.235 238 N HA 0.441 5.181 4.740 -0.000 0.000 0.209 238 N C 0.662 176.097 175.510 -0.124 0.000 1.122 238 N CA 1.175 54.171 53.050 -0.090 0.000 0.845 238 N CB 0.807 39.259 38.487 -0.058 0.000 1.004 238 N HN 0.912 nan 8.380 nan 0.000 0.499 239 G N -0.406 108.281 108.800 -0.188 0.000 2.347 239 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.341 239 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.341 239 G C -1.672 173.074 174.900 -0.255 0.000 1.287 239 G CA -1.052 43.877 45.100 -0.284 0.000 0.984 239 G HN -0.012 nan 8.290 nan 0.000 0.526 240 Y N -1.029 119.297 120.300 0.044 0.000 2.301 240 Y HA 0.532 5.082 4.550 -0.000 0.000 0.328 240 Y C 0.942 176.936 175.900 0.157 0.000 1.242 240 Y CA -0.453 57.705 58.100 0.097 0.000 1.323 240 Y CB 1.599 40.162 38.460 0.172 0.000 1.266 240 Y HN 0.347 nan 8.280 nan 0.000 0.527 241 V N 3.522 123.634 119.914 0.330 0.000 2.443 241 V HA 0.240 4.359 4.120 -0.000 0.000 0.293 241 V C -1.212 175.082 176.094 0.333 0.000 1.021 241 V CA -1.169 61.309 62.300 0.296 0.000 0.848 241 V CB 0.548 32.486 31.823 0.192 0.000 0.998 241 V HN 0.501 nan 8.190 nan 0.000 0.424 242 Y N 2.704 123.131 120.300 0.212 0.000 2.350 242 Y HA 0.584 5.133 4.550 -0.000 0.000 0.340 242 Y C 0.957 176.986 175.900 0.215 0.000 1.006 242 Y CA 0.056 58.315 58.100 0.264 0.000 1.166 242 Y CB 1.634 40.258 38.460 0.274 0.000 1.168 242 Y HN 0.650 nan 8.280 nan 0.000 0.502 243 S N 3.597 119.535 115.700 0.396 0.000 2.798 243 S HA 0.780 5.250 4.470 -0.000 0.000 0.312 243 S C -1.178 173.631 174.600 0.347 0.000 1.122 243 S CA -0.796 57.492 58.200 0.147 0.000 0.949 243 S CB 1.463 64.585 63.200 -0.131 0.000 1.235 243 S HN 0.453 nan 8.310 nan 0.000 0.552 244 F N -1.540 118.382 119.950 -0.046 0.000 2.588 244 F HA 0.954 5.481 4.527 -0.000 0.000 0.310 244 F C -0.045 175.627 175.800 -0.215 0.000 1.082 244 F CA -0.698 57.282 58.000 -0.033 0.000 0.929 244 F CB 0.994 39.962 39.000 -0.053 0.000 1.254 244 F HN 0.762 nan 8.300 nan 0.000 0.455 245 G N 0.217 109.029 108.800 0.020 0.000 3.166 245 G HA2 0.899 4.859 3.960 -0.000 0.000 0.267 245 G HA3 0.899 4.859 3.960 -0.000 0.000 0.267 245 G C -1.969 172.868 174.900 -0.104 0.000 1.256 245 G CA -0.636 44.429 45.100 -0.059 0.000 0.859 245 G HN 1.445 nan 8.290 nan 0.000 0.590 246 A N -1.951 120.922 122.820 0.087 0.000 2.604 246 A HA 0.950 5.270 4.320 -0.000 0.000 0.295 246 A C -0.631 177.246 177.584 0.488 0.000 1.067 246 A CA 0.261 52.470 52.037 0.286 0.000 0.683 246 A CB 1.225 20.376 19.000 0.253 0.000 1.281 246 A HN 2.246 nan 8.150 nan 0.000 0.407 247 A N 0.465 123.570 122.820 0.475 0.000 2.485 247 A HA 0.886 5.206 4.320 -0.000 0.000 0.292 247 A C -1.400 176.375 177.584 0.317 0.000 1.147 247 A CA -0.536 51.728 52.037 0.378 0.000 0.750 247 A CB 1.139 20.311 19.000 0.287 0.000 1.331 247 A HN 1.006 nan 8.150 nan 0.000 0.419 248 L N 0.934 122.343 121.223 0.310 0.000 2.333 248 L HA 0.559 4.899 4.340 -0.000 0.000 0.280 248 L C -1.045 175.990 176.870 0.275 0.000 1.004 248 L CA -0.304 54.725 54.840 0.315 0.000 0.820 248 L CB 1.561 43.843 42.059 0.372 0.000 1.247 248 L HN 0.604 nan 8.230 nan 0.000 0.416 249 L N 1.402 122.821 121.223 0.326 0.000 2.334 249 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 249 L C -0.280 176.798 176.870 0.348 0.000 1.013 249 L CA -0.842 54.185 54.840 0.312 0.000 0.816 249 L CB 1.910 44.191 42.059 0.370 0.000 1.278 249 L HN 0.487 nan 8.230 nan 0.000 0.431 250 D N 0.600 121.147 120.400 0.244 0.000 2.488 250 D HA 0.057 4.697 4.640 -0.000 0.000 0.238 250 D C 1.016 177.513 176.300 0.329 0.000 1.138 250 D CA 0.072 54.194 54.000 0.203 0.000 0.873 250 D CB 0.951 41.819 40.800 0.114 0.000 1.183 250 D HN 0.408 nan 8.370 nan 0.000 0.458 251 L N 2.827 124.162 121.223 0.187 0.000 2.017 251 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 251 L C 1.524 178.574 176.870 0.300 0.000 1.073 251 L CA 1.100 56.023 54.840 0.138 0.000 0.745 251 L CB -0.266 41.720 42.059 -0.122 0.000 0.894 251 L HN 0.598 nan 8.230 nan 0.000 0.432 252 D N -1.236 119.250 120.400 0.143 0.000 2.249 252 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 252 D C 0.379 176.715 176.300 0.061 0.000 0.962 252 D CA 0.891 54.943 54.000 0.086 0.000 0.860 252 D CB 0.183 41.006 40.800 0.038 0.000 0.955 252 D HN 0.169 nan 8.370 nan 0.000 0.505 253 D N -0.344 120.101 120.400 0.075 0.000 2.400 253 D HA 0.170 4.810 4.640 -0.000 0.000 0.272 253 D C -2.232 174.099 176.300 0.051 0.000 1.220 253 D CA -2.040 51.977 54.000 0.029 0.000 0.897 253 D CB 1.548 42.360 40.800 0.020 0.000 1.134 253 D HN -0.209 nan 8.370 nan 0.000 0.507 254 P HA -0.054 nan 4.420 nan 0.000 0.236 254 P C 1.024 178.348 177.300 0.041 0.000 1.172 254 P CA 0.606 63.741 63.100 0.059 0.000 0.759 254 P CB 0.108 31.686 31.700 -0.204 0.000 0.843 255 S N -1.794 113.904 115.700 -0.004 0.000 2.562 255 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 255 S C 0.915 175.507 174.600 -0.013 0.000 0.975 255 S CA -0.081 58.105 58.200 -0.024 0.000 0.918 255 S CB -0.554 62.634 63.200 -0.019 0.000 0.772 255 S HN 0.096 nan 8.310 nan 0.000 0.531 256 K N 2.048 122.459 120.400 0.019 0.000 2.253 256 K HA 0.402 4.722 4.320 -0.000 0.000 0.277 256 K C -1.205 175.412 176.600 0.028 0.000 1.053 256 K CA -0.527 55.771 56.287 0.018 0.000 0.892 256 K CB 1.143 33.656 32.500 0.021 0.000 1.102 256 K HN 0.038 nan 8.250 nan 0.000 0.469 257 V N 7.250 127.164 119.914 -0.000 0.000 2.432 257 V HA 0.066 4.186 4.120 -0.000 0.000 0.271 257 V C 1.280 177.350 176.094 -0.041 0.000 1.046 257 V CA -0.235 62.068 62.300 0.004 0.000 0.945 257 V CB 1.001 32.812 31.823 -0.020 0.000 0.992 257 V HN 0.862 nan 8.190 nan 0.000 0.471 258 L N 4.538 125.736 121.223 -0.042 0.000 2.145 258 L HA 0.206 4.546 4.340 -0.000 0.000 0.201 258 L C -0.122 176.408 176.870 -0.566 0.000 1.075 258 L CA 1.124 55.804 54.840 -0.266 0.000 0.773 258 L CB -0.000 41.983 42.059 -0.127 0.000 0.936 258 L HN 0.511 nan 8.230 nan 0.000 0.451 259 Y N -1.471 118.883 120.300 0.090 0.000 2.571 259 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 259 Y C -0.491 175.482 175.900 0.120 0.000 1.076 259 Y CA -1.180 56.973 58.100 0.089 0.000 1.029 259 Y CB 1.675 40.191 38.460 0.092 0.000 1.308 259 Y HN -0.155 nan 8.280 nan 0.000 0.461 260 R N 1.305 121.985 120.500 0.300 0.000 2.523 260 R HA 0.444 4.783 4.340 -0.000 0.000 0.278 260 R C -1.464 174.994 176.300 0.264 0.000 1.150 260 R CA -0.419 55.853 56.100 0.286 0.000 0.987 260 R CB 1.765 32.190 30.300 0.207 0.000 1.232 260 R HN 0.733 nan 8.270 nan 0.000 0.424 261 S N 2.935 118.822 115.700 0.311 0.000 2.510 261 S HA 0.056 4.526 4.470 -0.000 0.000 0.279 261 S C 1.455 176.206 174.600 0.252 0.000 1.284 261 S CA -0.323 58.005 58.200 0.214 0.000 1.059 261 S CB 0.680 64.060 63.200 0.300 0.000 0.901 261 S HN 0.741 nan 8.310 nan 0.000 0.491 262 R N 3.541 124.059 120.500 0.030 0.000 2.189 262 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 262 R C -0.450 175.932 176.300 0.137 0.000 1.092 262 R CA 0.875 56.996 56.100 0.034 0.000 0.989 262 R CB -0.318 29.848 30.300 -0.223 0.000 0.876 262 R HN 0.591 nan 8.270 nan 0.000 0.457 263 Y N 1.224 121.606 120.300 0.137 0.000 2.387 263 Y HA 0.238 4.787 4.550 -0.000 0.000 0.330 263 Y C 0.030 175.753 175.900 -0.295 0.000 1.133 263 Y CA -2.383 55.612 58.100 -0.176 0.000 1.152 263 Y CB 0.434 38.792 38.460 -0.171 0.000 1.215 263 Y HN -0.039 nan 8.280 nan 0.000 0.466 264 Y N -0.296 119.599 120.300 -0.675 0.000 2.426 264 Y HA 0.251 4.801 4.550 -0.000 0.000 0.344 264 Y C 0.684 176.325 175.900 -0.432 0.000 1.256 264 Y CA -1.177 56.329 58.100 -0.991 0.000 1.451 264 Y CB 0.028 37.640 38.460 -1.412 0.000 1.342 264 Y HN 0.591 nan 8.280 nan 0.000 0.600 265 L N 0.593 121.669 121.223 -0.245 0.000 2.179 265 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 265 L C -0.034 176.535 176.870 -0.501 0.000 1.096 265 L CA 0.842 55.457 54.840 -0.376 0.000 0.779 265 L CB -0.045 41.838 42.059 -0.293 0.000 0.922 265 L HN 0.652 nan 8.230 nan 0.000 0.443 266 L N -1.779 118.935 121.223 -0.848 0.000 2.505 266 L HA 0.481 4.821 4.340 -0.000 0.000 0.259 266 L C -0.713 175.551 176.870 -1.010 0.000 0.952 266 L CA 0.063 54.337 54.840 -0.943 0.000 0.840 266 L CB 2.378 43.612 42.059 -1.375 0.000 1.358 266 L HN -0.289 nan 8.230 nan 0.000 0.409 267 T N 3.354 117.379 114.554 -0.881 0.000 2.896 267 T HA 0.703 5.053 4.350 -0.000 0.000 0.297 267 T C -2.893 171.558 174.700 -0.415 0.000 1.108 267 T CA -1.666 59.954 62.100 -0.799 0.000 1.004 267 T CB 2.080 70.130 68.868 -1.363 0.000 1.159 267 T HN 0.316 nan 8.240 nan 0.000 0.499 268 P HA 0.326 nan 4.420 nan 0.000 0.267 268 P C -0.213 176.999 177.300 -0.148 0.000 1.205 268 P CA 0.430 63.449 63.100 -0.136 0.000 0.765 268 P CB 0.530 32.203 31.700 -0.044 0.000 0.828 269 E N 0.344 120.448 120.200 -0.159 0.000 2.820 269 E HA 0.040 4.390 4.350 -0.000 0.000 0.210 269 E C -0.051 176.448 176.600 -0.168 0.000 1.005 269 E CA -0.150 56.169 56.400 -0.136 0.000 1.678 269 E CB 0.197 29.828 29.700 -0.114 0.000 2.013 269 E HN 0.457 nan 8.360 nan 0.000 1.011 270 E N 1.602 121.627 120.200 -0.291 0.000 2.349 270 E HA 0.037 4.387 4.350 -0.000 0.000 0.262 270 E C 0.506 176.866 176.600 -0.399 0.000 1.088 270 E CA 0.134 56.281 56.400 -0.421 0.000 0.899 270 E CB 1.139 30.327 29.700 -0.854 0.000 1.044 270 E HN 0.174 nan 8.360 nan 0.000 0.420 271 E N 1.272 121.324 120.200 -0.246 0.000 2.130 271 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 271 E C 1.424 178.003 176.600 -0.035 0.000 0.998 271 E CA 1.445 57.788 56.400 -0.094 0.000 0.806 271 E CB -0.124 29.573 29.700 -0.006 0.000 0.738 271 E HN 0.590 nan 8.360 nan 0.000 0.459 272 Y N -0.990 119.318 120.300 0.013 0.000 2.583 272 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 272 Y C 1.278 177.278 175.900 0.167 0.000 1.157 272 Y CA 0.402 58.531 58.100 0.048 0.000 1.315 272 Y CB -0.109 38.205 38.460 -0.243 0.000 1.021 272 Y HN -0.007 nan 8.280 nan 0.000 0.536 273 E N 0.270 120.389 120.200 -0.134 0.000 2.372 273 E HA 0.006 4.356 4.350 -0.000 0.000 0.201 273 E C 1.466 178.067 176.600 0.002 0.000 0.938 273 E CA 0.966 57.365 56.400 -0.002 0.000 0.944 273 E CB 0.246 29.888 29.700 -0.096 0.000 0.937 273 E HN 0.556 nan 8.360 nan 0.000 0.495 274 T N -1.737 112.794 114.554 -0.039 0.000 3.054 274 T HA 0.248 4.598 4.350 -0.000 0.000 0.255 274 T C 0.383 175.079 174.700 -0.006 0.000 1.035 274 T CA -0.262 61.824 62.100 -0.023 0.000 0.941 274 T CB 0.400 69.242 68.868 -0.043 0.000 1.026 274 T HN -0.175 nan 8.240 nan 0.000 0.533 275 V N 0.698 120.623 119.914 0.018 0.000 2.638 275 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 275 V C 0.467 176.588 176.094 0.044 0.000 1.052 275 V CA 0.032 62.347 62.300 0.024 0.000 0.885 275 V CB 1.153 32.997 31.823 0.036 0.000 0.999 275 V HN 0.794 nan 8.190 nan 0.000 0.424 276 G N 2.578 111.380 108.800 0.003 0.000 2.332 276 G HA2 0.065 4.025 3.960 -0.000 0.000 0.265 276 G HA3 0.065 4.025 3.960 -0.000 0.000 0.265 276 G C -0.199 174.683 174.900 -0.029 0.000 1.329 276 G CA 0.045 45.137 45.100 -0.013 0.000 0.949 276 G HN 0.585 nan 8.290 nan 0.000 0.476 277 F N 0.486 120.308 119.950 -0.213 0.000 2.095 277 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 277 F C 1.203 176.880 175.800 -0.205 0.000 1.104 277 F CA 2.127 59.994 58.000 -0.222 0.000 1.232 277 F CB 0.127 38.939 39.000 -0.313 0.000 0.987 277 F HN 0.244 nan 8.300 nan 0.000 0.475 278 V N 2.635 122.412 119.914 -0.229 0.000 2.340 278 V HA 0.306 4.426 4.120 -0.000 0.000 0.277 278 V C -2.351 173.662 176.094 -0.134 0.000 1.017 278 V CA -1.952 60.192 62.300 -0.260 0.000 0.820 278 V CB 0.775 32.439 31.823 -0.265 0.000 1.028 278 V HN -0.056 nan 8.190 nan 0.000 0.436 279 P HA 0.172 nan 4.420 nan 0.000 0.268 279 P C 0.261 177.563 177.300 0.004 0.000 1.208 279 P CA 0.233 63.309 63.100 -0.040 0.000 0.777 279 P CB 0.255 31.929 31.700 -0.043 0.000 0.875 280 N N -0.904 117.812 118.700 0.027 0.000 2.771 280 N HA -0.107 4.633 4.740 -0.000 0.000 0.249 280 N C -1.283 174.305 175.510 0.129 0.000 1.069 280 N CA 0.617 53.705 53.050 0.064 0.000 0.688 280 N CB -1.619 36.912 38.487 0.073 0.000 0.928 280 N HN 0.114 nan 8.380 nan 0.000 0.551 281 V N 0.359 120.337 119.914 0.106 0.000 2.577 281 V HA 0.604 4.724 4.120 -0.000 0.000 0.303 281 V C 0.201 176.431 176.094 0.227 0.000 1.042 281 V CA -0.964 61.424 62.300 0.146 0.000 0.872 281 V CB 2.356 34.149 31.823 -0.051 0.000 0.998 281 V HN 0.133 nan 8.190 nan 0.000 0.423 282 V N 2.255 122.352 119.914 0.305 0.000 2.407 282 V HA 0.719 4.839 4.120 -0.000 0.000 0.291 282 V C -1.140 175.276 176.094 0.537 0.000 1.018 282 V CA -0.578 61.970 62.300 0.413 0.000 0.842 282 V CB 1.473 33.371 31.823 0.125 0.000 0.996 282 V HN 0.682 nan 8.190 nan 0.000 0.426 283 F N 8.004 128.175 119.950 0.369 0.000 2.513 283 F HA 0.746 5.272 4.527 -0.000 0.000 0.358 283 F C -2.597 173.298 175.800 0.159 0.000 1.118 283 F CA -2.451 55.682 58.000 0.221 0.000 1.037 283 F CB 2.536 41.584 39.000 0.081 0.000 1.276 283 F HN 0.427 nan 8.300 nan 0.000 0.446 284 P HA 0.175 nan 4.420 nan 0.000 0.282 284 P C -0.259 176.954 177.300 -0.145 0.000 1.262 284 P CA -0.045 62.849 63.100 -0.344 0.000 0.773 284 P CB 1.628 32.756 31.700 -0.952 0.000 0.879 285 C N 2.825 122.144 119.300 0.032 0.000 3.123 285 C HA 0.623 5.083 4.460 -0.000 0.000 0.399 285 C C 0.956 175.970 174.990 0.040 0.000 1.320 285 C CA 0.503 59.575 59.018 0.089 0.000 1.949 285 C CB -0.023 27.803 27.740 0.143 0.000 2.692 285 C HN 0.686 nan 8.230 nan 0.000 0.623 286 A N 0.083 122.926 122.820 0.038 0.000 2.594 286 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 286 A C -1.526 176.094 177.584 0.060 0.000 1.071 286 A CA 0.217 52.279 52.037 0.041 0.000 0.685 286 A CB 0.663 19.687 19.000 0.040 0.000 1.285 286 A HN 0.606 nan 8.150 nan 0.000 0.405 287 A N 1.010 123.821 122.820 -0.016 0.000 2.393 287 A HA 0.763 5.083 4.320 -0.000 0.000 0.306 287 A C -1.140 176.477 177.584 0.054 0.000 1.050 287 A CA -0.371 51.666 52.037 -0.001 0.000 0.724 287 A CB 0.877 19.820 19.000 -0.094 0.000 1.248 287 A HN 0.888 nan 8.150 nan 0.000 0.424 288 L N 1.130 122.443 121.223 0.151 0.000 2.325 288 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 288 L C -0.498 176.460 176.870 0.146 0.000 1.023 288 L CA -0.612 54.352 54.840 0.206 0.000 0.811 288 L CB 1.830 44.071 42.059 0.303 0.000 1.249 288 L HN 0.743 nan 8.230 nan 0.000 0.431 289 C N 2.157 121.548 119.300 0.151 0.000 2.381 289 C HA 0.352 4.812 4.460 -0.000 0.000 0.328 289 C C -0.515 174.538 174.990 0.105 0.000 1.190 289 C CA -0.811 58.272 59.018 0.107 0.000 1.369 289 C CB 0.855 28.655 27.740 0.100 0.000 2.029 289 C HN 0.828 nan 8.230 nan 0.000 0.448 290 D N 3.932 124.363 120.400 0.051 0.000 2.352 290 D HA 0.399 5.039 4.640 -0.000 0.000 0.245 290 D C 1.058 177.369 176.300 0.018 0.000 1.224 290 D CA 0.427 54.447 54.000 0.033 0.000 0.879 290 D CB 1.513 42.298 40.800 -0.023 0.000 1.057 290 D HN 0.721 nan 8.370 nan 0.000 0.491 291 A N 4.159 127.002 122.820 0.037 0.000 1.986 291 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 291 A C 1.795 179.376 177.584 -0.006 0.000 1.171 291 A CA 1.338 53.383 52.037 0.014 0.000 0.640 291 A CB -0.214 18.792 19.000 0.010 0.000 0.811 291 A HN 0.597 nan 8.150 nan 0.000 0.451 292 D N -0.879 119.517 120.400 -0.006 0.000 2.178 292 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 292 D C 1.977 178.267 176.300 -0.016 0.000 0.974 292 D CA 2.039 56.030 54.000 -0.014 0.000 0.841 292 D CB -0.106 40.685 40.800 -0.014 0.000 0.953 292 D HN 0.653 nan 8.370 nan 0.000 0.478 293 T N -5.057 109.484 114.554 -0.022 0.000 2.975 293 T HA 0.383 4.733 4.350 -0.000 0.000 0.261 293 T C 1.622 176.362 174.700 0.067 0.000 0.984 293 T CA 0.565 62.662 62.100 -0.005 0.000 0.911 293 T CB 1.154 69.976 68.868 -0.077 0.000 1.127 293 T HN 0.124 nan 8.240 nan 0.000 0.514 294 G N 2.275 111.097 108.800 0.037 0.000 2.162 294 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 294 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 294 G C 0.158 175.066 174.900 0.013 0.000 0.976 294 G CA -0.088 45.069 45.100 0.096 0.000 0.655 294 G HN 0.676 nan 8.290 nan 0.000 0.533 295 R N -0.268 120.078 120.500 -0.257 0.000 2.522 295 R HA 0.422 4.762 4.340 -0.000 0.000 0.284 295 R C 0.013 176.188 176.300 -0.209 0.000 1.032 295 R CA 0.106 55.809 56.100 -0.661 0.000 1.049 295 R CB 1.017 30.593 30.300 -1.207 0.000 0.956 295 R HN 0.117 nan 8.270 nan 0.000 0.422 296 V N 2.057 121.947 119.914 -0.039 0.000 2.604 296 V HA 0.596 4.715 4.120 -0.000 0.000 0.305 296 V C -0.364 175.861 176.094 0.218 0.000 1.043 296 V CA -0.863 61.488 62.300 0.085 0.000 0.888 296 V CB 1.865 33.717 31.823 0.049 0.000 0.995 296 V HN 0.891 nan 8.190 nan 0.000 0.429 297 A N 5.893 128.810 122.820 0.162 0.000 2.319 297 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 297 A C -0.831 176.697 177.584 -0.095 0.000 1.152 297 A CA -0.443 51.632 52.037 0.063 0.000 0.783 297 A CB 0.633 19.713 19.000 0.134 0.000 1.184 297 A HN 0.768 nan 8.150 nan 0.000 0.474 298 I N 2.619 123.052 120.570 -0.228 0.000 2.339 298 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 298 I C -1.086 174.945 176.117 -0.143 0.000 0.994 298 I CA -0.483 60.740 61.300 -0.128 0.000 1.191 298 I CB 1.061 38.993 38.000 -0.113 0.000 1.343 298 I HN 0.603 nan 8.210 nan 0.000 0.458 299 Y N 6.633 126.910 120.300 -0.038 0.000 2.336 299 Y HA 0.379 4.929 4.550 -0.000 0.000 0.335 299 Y C -0.157 175.782 175.900 0.064 0.000 1.046 299 Y CA -0.259 57.825 58.100 -0.027 0.000 1.198 299 Y CB 0.687 39.107 38.460 -0.066 0.000 1.182 299 Y HN 0.441 nan 8.280 nan 0.000 0.502 300 Y N -0.245 120.121 120.300 0.110 0.000 2.545 300 Y HA 0.856 5.406 4.550 -0.000 0.000 0.348 300 Y C -0.091 175.950 175.900 0.234 0.000 1.002 300 Y CA -2.248 55.936 58.100 0.141 0.000 1.039 300 Y CB 0.932 39.470 38.460 0.130 0.000 1.271 300 Y HN 0.691 nan 8.280 nan 0.000 0.467 301 G N 0.913 109.960 108.800 0.412 0.000 2.390 301 G HA2 0.520 4.480 3.960 -0.000 0.000 0.270 301 G HA3 0.520 4.480 3.960 -0.000 0.000 0.270 301 G C -1.055 174.090 174.900 0.409 0.000 1.211 301 G CA -0.330 44.988 45.100 0.363 0.000 0.842 301 G HN 1.074 nan 8.290 nan 0.000 0.519 302 A N 1.934 124.935 122.820 0.302 0.000 2.304 302 A HA 0.741 5.060 4.320 -0.000 0.000 0.314 302 A C 1.006 178.715 177.584 0.208 0.000 1.187 302 A CA 0.371 52.624 52.037 0.360 0.000 0.810 302 A CB 0.772 20.072 19.000 0.501 0.000 1.183 302 A HN 2.605 nan 8.150 nan 0.000 0.487 303 A N 3.050 125.938 122.820 0.114 0.000 2.798 303 A HA -0.159 4.161 4.320 -0.000 0.000 0.282 303 A C 0.543 178.008 177.584 -0.199 0.000 1.464 303 A CA 1.417 53.442 52.037 -0.020 0.000 0.844 303 A CB -2.284 16.731 19.000 0.025 0.000 1.006 303 A HN 1.678 nan 8.150 nan 0.000 0.577 304 D N -3.473 116.723 120.400 -0.340 0.000 2.811 304 D HA -0.166 4.474 4.640 -0.000 0.000 0.231 304 D C 0.848 176.412 176.300 -1.227 0.000 1.157 304 D CA 2.132 55.498 54.000 -1.057 0.000 0.716 304 D CB -1.497 38.855 40.800 -0.746 0.000 1.077 304 D HN 0.845 nan 8.370 nan 0.000 0.428 305 T N -2.614 111.577 114.554 -0.605 0.000 3.048 305 T HA 0.127 4.477 4.350 -0.000 0.000 0.254 305 T C 0.220 174.630 174.700 -0.483 0.000 0.942 305 T CA 0.116 61.871 62.100 -0.575 0.000 0.931 305 T CB 0.643 69.113 68.868 -0.663 0.000 1.220 305 T HN 0.295 nan 8.240 nan 0.000 0.503 306 H N -0.523 118.583 119.070 0.060 0.000 2.946 306 H HA 0.695 5.251 4.556 -0.000 0.000 0.365 306 H C -1.258 174.114 175.328 0.074 0.000 1.197 306 H CA -0.926 55.155 56.048 0.054 0.000 1.131 306 H CB 1.812 31.576 29.762 0.004 0.000 1.849 306 H HN -0.099 nan 8.280 nan 0.000 0.555 307 V N 1.359 121.368 119.914 0.158 0.000 2.427 307 V HA 0.707 4.827 4.120 -0.000 0.000 0.286 307 V C -0.078 175.957 176.094 -0.097 0.000 1.034 307 V CA -0.353 61.981 62.300 0.056 0.000 0.893 307 V CB 0.904 32.782 31.823 0.093 0.000 0.982 307 V HN 0.907 nan 8.190 nan 0.000 0.452 308 A N 5.251 127.866 122.820 -0.342 0.000 2.479 308 A HA 0.946 5.265 4.320 -0.000 0.000 0.296 308 A C -1.248 175.976 177.584 -0.601 0.000 1.121 308 A CA -0.684 51.010 52.037 -0.572 0.000 0.743 308 A CB 1.546 20.045 19.000 -0.836 0.000 1.323 308 A HN 0.725 nan 8.150 nan 0.000 0.415 309 L N 0.495 121.480 121.223 -0.397 0.000 2.346 309 L HA 0.793 5.133 4.340 -0.000 0.000 0.274 309 L C 0.193 176.853 176.870 -0.350 0.000 1.007 309 L CA -0.538 54.006 54.840 -0.494 0.000 0.818 309 L CB 2.062 43.676 42.059 -0.742 0.000 1.284 309 L HN 0.907 nan 8.230 nan 0.000 0.424 310 A N 2.303 124.834 122.820 -0.482 0.000 2.435 310 A HA 0.884 5.204 4.320 -0.000 0.000 0.304 310 A C -1.535 175.477 177.584 -0.954 0.000 1.064 310 A CA -0.351 51.361 52.037 -0.542 0.000 0.727 310 A CB 1.240 20.166 19.000 -0.123 0.000 1.284 310 A HN 0.432 nan 8.150 nan 0.000 0.415 311 F N 0.233 119.744 119.950 -0.732 0.000 2.561 311 F HA 0.852 5.379 4.527 -0.000 0.000 0.321 311 F C 0.798 175.789 175.800 -1.349 0.000 1.065 311 F CA -0.103 57.302 58.000 -0.993 0.000 0.934 311 F CB 2.684 40.845 39.000 -1.398 0.000 1.215 311 F HN 0.976 nan 8.300 nan 0.000 0.471 312 G N 0.061 108.552 108.800 -0.514 0.000 2.495 312 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 312 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 312 G C -2.564 172.345 174.900 0.014 0.000 1.397 312 G CA -0.687 44.195 45.100 -0.363 0.000 0.790 312 G HN 0.334 nan 8.290 nan 0.000 0.486 313 Y N -0.045 120.415 120.300 0.266 0.000 2.360 313 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 313 Y C 1.608 177.593 175.900 0.141 0.000 1.039 313 Y CA -0.475 57.748 58.100 0.205 0.000 1.109 313 Y CB 2.182 40.780 38.460 0.230 0.000 1.201 313 Y HN 0.501 nan 8.280 nan 0.000 0.458 314 I N 2.012 122.723 120.570 0.235 0.000 2.264 314 I HA -0.327 3.843 4.170 -0.000 0.000 0.248 314 I C 1.822 178.047 176.117 0.181 0.000 1.111 314 I CA 1.956 63.361 61.300 0.174 0.000 1.382 314 I CB 0.013 38.092 38.000 0.132 0.000 1.060 314 I HN 0.837 nan 8.210 nan 0.000 0.418 315 D N 0.151 120.664 120.400 0.188 0.000 2.117 315 D HA -0.270 4.370 4.640 -0.000 0.000 0.197 315 D C 1.718 178.116 176.300 0.164 0.000 0.987 315 D CA 1.406 55.493 54.000 0.146 0.000 0.829 315 D CB -0.673 40.192 40.800 0.108 0.000 0.961 315 D HN 0.526 nan 8.370 nan 0.000 0.460 316 E N 0.404 120.735 120.200 0.218 0.000 2.072 316 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 316 E C 2.511 179.260 176.600 0.248 0.000 0.985 316 E CA 0.505 57.047 56.400 0.237 0.000 0.801 316 E CB -0.014 29.871 29.700 0.308 0.000 0.750 316 E HN 0.371 nan 8.360 nan 0.000 0.452 317 I N 0.558 121.262 120.570 0.223 0.000 2.202 317 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 317 I C 2.365 178.627 176.117 0.242 0.000 1.091 317 I CA 0.714 62.137 61.300 0.206 0.000 1.368 317 I CB -0.167 37.922 38.000 0.149 0.000 1.058 317 I HN -0.027 nan 8.210 nan 0.000 0.410 318 V N 0.815 120.842 119.914 0.188 0.000 2.332 318 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 318 V C 2.042 178.201 176.094 0.109 0.000 1.055 318 V CA 2.044 64.433 62.300 0.149 0.000 1.038 318 V CB -0.668 31.226 31.823 0.118 0.000 0.651 318 V HN 0.406 nan 8.190 nan 0.000 0.450 319 D N -0.728 119.744 120.400 0.120 0.000 2.144 319 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 319 D C 1.853 178.214 176.300 0.103 0.000 0.984 319 D CA 1.151 55.196 54.000 0.075 0.000 0.834 319 D CB -0.299 40.557 40.800 0.093 0.000 0.955 319 D HN 0.464 nan 8.370 nan 0.000 0.465 320 F N 1.285 121.269 119.950 0.056 0.000 2.102 320 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 320 F C 2.202 178.045 175.800 0.071 0.000 1.105 320 F CA 1.067 59.112 58.000 0.075 0.000 1.239 320 F CB -0.242 38.819 39.000 0.102 0.000 0.991 320 F HN -0.215 nan 8.300 nan 0.000 0.474 321 V N 0.957 121.018 119.914 0.246 0.000 2.287 321 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 321 V C 2.413 178.506 176.094 -0.002 0.000 1.053 321 V CA 2.308 64.707 62.300 0.165 0.000 1.027 321 V CB -0.718 31.250 31.823 0.242 0.000 0.646 321 V HN 0.292 nan 8.190 nan 0.000 0.447 322 K N -0.070 120.235 120.400 -0.158 0.000 2.002 322 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 322 K C 2.369 178.840 176.600 -0.216 0.000 1.048 322 K CA 1.756 57.768 56.287 -0.458 0.000 0.930 322 K CB -0.332 31.740 32.500 -0.712 0.000 0.714 322 K HN 0.350 nan 8.250 nan 0.000 0.438 323 R N 1.188 121.588 120.500 -0.167 0.000 2.120 323 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 323 R C 0.968 177.181 176.300 -0.146 0.000 1.123 323 R CA 1.458 57.481 56.100 -0.128 0.000 0.975 323 R CB 0.036 30.270 30.300 -0.109 0.000 0.866 323 R HN 0.149 nan 8.270 nan 0.000 0.446 324 N N 0.503 119.065 118.700 -0.230 0.000 2.251 324 N HA 0.015 4.754 4.740 -0.000 0.000 0.217 324 N C -0.375 175.037 175.510 -0.165 0.000 1.124 324 N CA 0.028 52.918 53.050 -0.268 0.000 0.843 324 N CB 0.936 39.123 38.487 -0.500 0.000 1.024 324 N HN 0.084 nan 8.380 nan 0.000 0.501 325 S N 0.000 115.676 115.700 -0.040 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.243 58.200 0.072 0.000 1.107 325 S CB 0.000 63.360 63.200 0.267 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517